Mol:
102-61-4.mol by:chem960.com
ChemDraw08031019472D
…………
3.7320 -2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7320 2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7320 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
2 10 1 0 0 0 0
3 5 1 0 0 0 0
3 6 2 0 0 0 0
3 7 1 0 0 0 0
4 8 1 0 0 0 0
4 12 2 0 0 0 0
4 13 1 0 0 0 0
5 8 2 0 0 0 0
6 10 1 0 0 0 0
7 9 2 0 0 0 0
9 11 1 0 0 0 0
10 11 2 0 0 0 0
12 14 1 0 0 0 0
13 15 2 0 0 0 0
14 16 2 0 0 0 0
15 16 1 0 0 0 0
M END
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赤松素 InChIKey:
YCVPRTHEGLPYPB-VOTSOKGWSA-N
赤松素 Inchi:
InChI=1S/C14H12O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10,15-16H/b7-6+
赤松素 SMILES:
OC1C=C(C=C(C=1)/C=C/C1C=CC=CC=1)O