CDK     1018121545

 28 32  0  0  0  0  0  0  0  0999 V2000
   13.1270  -16.2580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8403  -15.8489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8403  -15.0225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1270  -14.6051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4137  -15.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4091  -15.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6291  -16.1086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1397  -15.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6240  -14.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2875  -14.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4669  -13.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9838  -14.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3230  -15.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8370  -14.1877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5508  -14.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5508  -15.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7261  -15.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7559  -16.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4447  -17.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1643  -17.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7595  -16.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9308  -17.0388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2085  -17.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5582  -17.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8343  -13.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1191  -15.4316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4157  -14.1842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4214  -16.4334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  8  1  0  0  0  0 
  5  1  1  0  0  0  0 
  4 14  1  0  0  0  0 
  6  9  1  0  0  0  0 
 14 15  1  0  0  0  0 
  8  7  1  0  0  0  0 
  2 16  1  0  0  0  0 
 16 15  1  0  0  0  0 
  7  5  1  0  0  0  0 
  3 17  1  0  0  0  0 
  1  2  1  0  0  0  0 
  1 18  1  6  0  0  0 
  2  3  1  0  0  0  0 
  1 19  1  0  0  0  0 
  8  9  2  0  0  0  0 
 19 20  1  0  0  0  0 
  3  4  1  0  0  0  0 
 17 21  1  0  0  0  0 
 21 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 18 23  2  0  0  0  0 
 10 11  2  0  0  0  0 
 22 24  1  0  0  0  0 
 14 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
  3 26  1  6  0  0  0 
  6  4  1  0  0  0  0 
  4 27  1  1  0  0  0 
 12 13  2  0  0  0  0 
  2 28  1  1  0  0  0 
M  END
> <ID>
CHEBI:70506

> <NAME>
undulifoline

> <DEFINITION>
A natural product found in Alstonia spatulata. 

> <STAR>
2

> <SYNONYM>
methyl(1S,6S,7R,16S)-13-methyl-5,6,7,12-tetrahydro-2H-7,1,6-(epiminopropane[1,3,3]triyl)oxonino[4,5-b]indole-1(4H)-carboxylate

> <FORMULA>
C20H24N2O3

> <MASS>
340.41620

> <MONOISOTOPIC_MASS>
340.17869

> <CHARGE>
0

> <SMILES>
[H][C@@]12CCOC[C@@]3(C(=O)OC)c4[nH]c5ccccc5c4[C@]1([H])N(C)CC[C@@]23[H]

> <INCHI>
InChI=1S/C20H24N2O3/c1-22-9-7-14-12-8-10-25-11-20(14,19(23)24-2)18-16(17(12)22)13-5-3-4-6-15(13)21-18/h3-6,12,14,17,21H,7-11H2,1-2H3/t12-,14-,17+,20-/m0/s1

> <INCHIKEY>
ITRBOGBMPGNZBO-AJRGADBESA-N

> <PUBMED_CITATION>
21043460

$$$$