3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 1 0 0 0 0 0999 V2000
4.0884 -0.7557 -0.3739 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4691 2.6465 -0.0787 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3599 -2.6992 0.0296 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1970 -2.7297 0.0517 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4294 1.4502 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9973 1.3645 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6898 0.6180 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1565 0.4539 0.3854 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6642 -0.7231 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9340 -1.5343 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4406 1.4217 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8436 0.6973 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8719 -0.6970 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3818 -1.4738 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5015 1.1122 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0997 -1.3700 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0430 1.4202 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2643 0.7462 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2925 -0.6465 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6417 0.6984 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9555 2.2233 0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1643 1.7494 -1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0939 0.2113 1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8679 -2.3317 -0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0987 -2.0020 0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6313 1.3177 -0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3180 0.4426 0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6043 2.0500 0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0413 2.5073 -0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2110 -1.2243 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3197 -3.1399 0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7517 0.0810 -0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7335 0.1130 0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4675 1.4174 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 11 2 0 0 0 0
3 14 2 0 0 0 0
4 16 1 0 0 0 0
4 31 1 0 0 0 0
5 18 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 15 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 19 2 0 0 0 0
17 18 2 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
19 30 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-9-hydroxy-7-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
4.2 InChl
InChI=1S/C15H14O5/c1-7-3-9-11(6-20-7)15(18)13-10(14(9)17)4-8(19-2)5-12(13)16/h4-5,7,16H,3,6H2,1-2H3/t7-/m0/s1
4.3 InChlKey
SISJNJGFKNRWOY-ZETCQYMHSA-N
4.4 Canonical SMILES
C[C@H]1CC2=C(CO1)C(=O)C3=C(C2=O)C=C(C=C3O)OC
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
