Mol:
70356-03-5.mol by:chem960.com
ChemDraw08031019472D
…………
0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7741 9.7386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1475 9.0348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5868 6.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6970 7.8158 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
11.9932 5.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8830 4.0790 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.4437 5.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0840 6.3805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 2 2 0 0 0 0
5 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 2 0 0 0 0
10 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 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
16 20 2 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 14 1 0 0 0 0
15 24 1 0 0 0 0
24 13 1 0 0 0 0
24 25 2 0 0 0 0
M END
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头孢克洛 MDL: MFCD00071999
头孢克洛 InChIKey: WKJGTOYAEQDNIA-IOOZKYRYSA-N
头孢克洛 Inchi: 1S/C15H14ClN3O4S.H2O/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7;/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23);1H2/t9-,10-,14-;/m1./s1
头孢克洛 SMILES: ClC1C([H])([H])S[C@]2([H])[C@@]([H])(C(N2C=1C(=O)O[H])=O)N([H])C([C@@]([H])(C1C([H])=C([H])C([H])=C([H])C=1[H])N([H])[H])=O.O([H])[H]