3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
1.0497 1.9975 -0.1607 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9813 -0.8379 1.5276 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4567 -1.6342 -1.9469 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7784 3.2172 -0.6812 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1284 2.2847 -0.2589 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5474 -2.4016 0.2796 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6467 0.8113 0.4413 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1274 0.8399 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9423 -0.4340 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8475 -0.5013 0.1508 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0983 -1.6299 -0.5653 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6017 -1.5117 -0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5325 0.9689 1.9691 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5267 -0.3349 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1136 0.9326 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2849 2.1468 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3633 -1.4518 0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5084 1.0746 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7521 -1.3072 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3237 -0.0459 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9571 -2.1831 0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6631 1.6193 0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1782 1.1436 -1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8604 -0.4007 -0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3928 -2.5982 -0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0555 -2.3673 -0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4978 1.1509 2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8880 0.0868 2.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1031 1.8398 2.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9455 -2.4481 0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5029 -1.6567 1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0438 -2.4121 -2.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3946 0.1291 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4849 3.0052 -0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2636 -1.5654 1.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4344 -3.1604 0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3085 -1.7789 -0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 16 1 0 0 0 0
2 10 1 0 0 0 0
2 31 1 0 0 0 0
3 11 1 0 0 0 0
3 32 1 0 0 0 0
4 16 2 0 0 0 0
5 18 1 0 0 0 0
5 34 1 0 0 0 0
6 19 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 24 1 0 0 0 0
11 12 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 15 2 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
17 19 2 0 0 0 0
17 30 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
20 33 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4aR)-2,3,7-trihydroxy-9-methoxy-4a-methyl-3,4-dihydro-2H-benzo[c]chromen-6-one
4.2 InChl
InChI=1S/C15H16O6/c1-15-6-12(18)10(16)5-9(15)8-3-7(20-2)4-11(17)13(8)14(19)21-15/h3-5,10,12,16-18H,6H2,1-2H3/t10-,12-,15-/m1/s1
4.3 InChlKey
MMHTXEATDNFMMY-IXPVHAAZSA-N
4.4 Canonical SMILES
CC12CC(C(C=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O)O
4.5 lsomeric SMILES
C[C@@]12C[C@H]([C@@H](C=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O)O
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
