Mol:
2671-32-1.mol by:chem960.com
ChemDraw08031019472D
…………
042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5614 6.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 6.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4570 2.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8167 3.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1763 2.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1763 0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8167 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4570 0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9631 0.2992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
11 5 1 6 0 0 0
11 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 5 1 0 0 0 0
15 16 1 1 0 0 0
16 17 1 0 0 0 0
17 18 1 6 0 0 0
18 14 1 0 0 0 0
17 19 1 0 0 0 0
13 19 1 1 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 11 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
15 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 24 2 0 0 0 0
29 30 1 0 0 0 0
14 30 1 1 0 0 0
M END
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匹克拉林碱 InChIKey:
DXTJMQCRVFWNBD-ZSSOTWQFSA-N
匹克拉林碱 Inchi:
InChI=1S/C23H26N2O5/c1-4-14-11-25-18-9-16(14)21(20(27)28-3,12-29-13(2)26)22-10-19(25)30-23(18,22)24-17-8-6-5-7-15(17)22/h4-8,16,18-19,24H,9-12H2,1-3H3/b14-4+/t16-,18+,19-,21?,22+,23+/m1/s1
匹克拉林碱 SMILES:
COC(C1([C@]23C4=C(N[C@]52O[C@@H](N2C/C(=C\C)/[C@H]1C[C@@H]52)C3)C=CC=C4)COC(C)=O)=O