Mol:
2744-47-0.mol by:chem960.com
ChemDraw08031019472D
…………
656 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8059 0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9512 6.3769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3110 7.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4777 6.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6382 6.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 7.7111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9233 8.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5617 7.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
5 10 1 0 0 0 0
10 11 1 0 0 0 0
5 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 12 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 15 2 0 0 0 0
13 21 1 1 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
12 23 1 1 0 0 0
13 24 1 0 0 0 0
24 25 1 1 0 0 0
25 26 1 0 0 0 0
26 3 1 0 0 0 0
24 27 1 0 0 0 0
4 27 1 1 0 0 0
M END
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粗毛果白坚木碱 InChIKey:
OQJSSGHGITUGKL-MEASUVLSSA-N
粗毛果白坚木碱 Inchi:
InChI=1S/C21H26N2O4/c1-3-13-11-22-17-10-15(13)19(12-24,18(25)26-2)20-8-9-27-21(17,20)23-16-7-5-4-6-14(16)20/h3-7,15,17,22-24H,8-12H2,1-2H3/b13-3+/t15-,17-,19?,20-,21-/m0/s1
粗毛果白坚木碱 SMILES:
C/C=C1/CN[C@H]2C[C@@H]/1C([C@@]13CCO[C@]12NC1=CC=CC=C13)(CO)C(OC)=O