Mol:
2934-97-6.mol by:chem960.com
ChemDraw08031019472D
…………
0 0 0 0 0 0 0 0 0
4.6513 -1.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6669 -2.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9970 -1.1628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6699 -1.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9970 -3.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6669 -4.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9940 -4.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6699 -3.4632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0
2 3 1 0 0 0
3 4 1 0 0 0
3 13 2 0 0 0
4 5 2 0 0 0
5 6 1 0 0 0
5 11 1 0 0 0
6 7 1 0 0 0
7 8 1 0 0 0
8 9 1 0 0 0
8 19 1 0 0 0
9 10 1 1 0 0
9 11 1 0 0 0
9 16 1 0 0 0
11 12 2 0 0 0
12 13 1 0 0 0
13 14 1 0 0 0
14 15 1 0 0 0
16 17 1 0 0 0
17 18 1 0 0 0
17 25 2 0 0 0
18 19 1 0 0 0
18 20 2 0 0 0
20 21 1 0 0 0
20 23 1 0 0 0
21 22 1 0 0 0
23 24 2 0 0 0
23 26 1 0 0 0
24 25 1 0 0 0
26 27 1 0 0 0
M END
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罗通定 MDL:
MFCD03265591
罗通定 InChIKey:
AEQDJSLRWYMAQI-UHFFFAOYSA-N
罗通定 Inchi:
1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3
罗通定 SMILES:
O(C([H])([H])[H])C1=C(C([H])=C([H])C2=C1C([H])([H])N1C([H])([H])C([H])([H])C3=C([H])C(=C(C([H])=C3C1([H])C2([H])[H])OC([H])([H])[H])OC([H])([H])[H])OC([H])([H])[H]