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C19H21NO4
APtclcactv08042322223D 0   0.00000     0.00000
 
 45 48  0  0  1  0  0  0  0  0999 V2000
   -1.0826    1.9909   -0.2696 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0850   -0.7967   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9999   -1.2621   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721    1.8960    0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9409    4.2281    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6490   -3.8749    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1005   -2.5474   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125   -2.8306    1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3274    1.4679    0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568   -1.7565    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9790   -2.1850    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -0.3235   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6283    1.0271    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1242    2.3557    0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8780    1.0350   -0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4243    2.4574   -0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547   -2.6558    0.2564 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9051    1.4948    0.1130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681   -3.5079    0.2438 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4242   -1.1761   -0.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3773   -0.3956    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257    0.0816    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    1.4263    0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7228    0.0933   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2377    2.7915    0.1612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4151    0.5278   -0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8629    2.2160   -1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4277    3.3789    0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506    2.2831    1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8934   -1.8449   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0260   -1.5990   -0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7650    2.9414    0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4885    1.0321    0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4846    0.6851   -1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1885    2.5546   -1.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2294    3.1475   -0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958    4.4935   -0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8122    4.7971    0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945    4.4596    0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7393   -4.9557    0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1677   -3.3823    1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0934   -3.5668   -0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0180   -3.1167   -0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -2.9476    0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768   -2.6240   -1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 26  2  0  0  0  0
 21 22  1  0  0  0  0
  1 26  1  0  0  0  0
 14 23  1  0  0  0  0
 24 26  1  0  0  0  0
  1 14  1  0  0  0  0
  1 25  1  0  0  0  0
 10 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  2  0  0  0  0
  4 23  1  0  0  0  0
  2 12  2  0  0  0  0
  4 13  2  0  0  0  0
 15 24  1  0  0  0  0
 15 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 19  1  0  0  0  0
 13 18  1  0  0  0  0
 12 20  1  0  0  0  0
  5 25  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  1 27  1  0  0  0  0
 16 25  1  0  0  0  0
 10 11  2  0  0  0  0
 22 23  2  0  0  0  0
 12 13  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
M  END
$$$$

MOL SMILES InChIKey

Compound Description

NA

Identification

Molecular Formula

C19H21NO4

Mass

327.375

Monoisotopic Mass

327.14706

Charge

InChI

InChI=1S/C19H21NO4/c1-20-5-4-10-8-16(24-3)19(22)18-12-9-15(23-2)14(21)7-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1

InChIKey

LINHZVMHXABQLB-ZDUSSCGKSA-N

SMILES

COc1cc-2c(C[C@@H]3N(C)CCc4cc(OC)c(O)c-2c34)cc1O

Synonyms

(+)-Isoboldine

2,10-Dimethoxy-6aalpha-aporphine-1,9-diol

6aalpha-Aporphine-1,9-diol, 2,10-dimethoxy-

Isoboldine

Species

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MTBLC5986: Isoboldine

NA

Identification

Species

Europe PubMed Central results

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MTBLC5986: Isoboldine

NA

Identification

Species

Europe PubMed Central results