Mol:
67-97-0.mol by:chem960.com
ChemDraw08031019472D
…………
0 0 0 0 0
14.2657 4.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9060 5.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6253 5.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9850 4.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9850 3.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3447 2.3550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6253 2.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1867 0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8270 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4674 0.7850 0.0000 C 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
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
7 6 1 6 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
9 10 1 6 0 0 0
9 11 1 0 0 0 0
11 12 1 1 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 9 1 0 0 0 0
13 16 1 6 0 0 0
13 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 6 0 0 0
25 27 1 0 0 0 0
27 20 1 0 0 0 0
17 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 11 1 0 0 0 0
M END
如需查看或获取完整mol文件,请关注官方微信公众号(微信搜一搜:Chem960),回复CAS号+“mol”(如回复:98-98-6 mol)免费获取。
维生素D3 MDL: MFCD00078131
维生素D3 InChIKey: QYSXJUFSXHHAJI-YRZJJWOYSA-N
维生素D3 Inchi: 1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1
维生素D3 SMILES: O([H])[C@@]1([H])C([H])([H])C([H])([H])C(=C([H])[H])/C(/C1([H])[H])=C(/[H])\C(\[H])=C1/C([H])([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]/1([H])C([H])([H])C([H])([H])[C@]2([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
维生素D3 BRN: 2339331