3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 1 0 0 0 0 0999 V2000
-2.4694 0.9675 -0.1789 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7292 -0.8007 -1.2608 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5517 2.4730 0.9813 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2670 -2.4469 -1.2246 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8175 3.2541 -0.2899 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0545 -2.6957 1.1015 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0381 -0.6397 0.4708 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7866 0.4621 -0.4140 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5267 -0.5221 0.1424 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3679 0.4005 -0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1336 0.9011 0.3790 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1959 1.8931 -0.2637 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6500 -2.0473 0.0909 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3281 1.9232 -0.4710 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8202 -1.0439 -0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1819 -2.0981 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2511 -0.4765 1.9978 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4418 -1.5730 0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2641 1.3726 1.8429 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9304 1.2986 -1.5504 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0557 0.8702 0.8805 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3887 -0.1026 0.0606 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8876 -1.1918 1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6581 0.5379 0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7446 -0.6902 -1.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6525 -0.0255 -2.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5270 0.1919 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6317 2.5476 -1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2839 -2.8198 0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5143 1.7140 -1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9120 -1.1287 -0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5775 -1.2765 -1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5186 -3.0824 -0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5487 -1.9990 1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2971 0.5595 2.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4525 -0.9651 2.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1700 -0.9445 2.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0702 2.1101 1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5059 0.5608 2.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3644 1.8466 2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4491 1.0783 -2.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7898 2.3632 -1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0079 1.1405 -1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8876 1.9331 1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7446 0.3132 1.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1432 0.7444 0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5028 -2.0969 0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9644 -0.8661 2.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3427 -0.1600 -1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1597 3.3622 1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3076 -2.6008 -1.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3082 3.8384 -0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4522 -0.1999 0.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4447 1.0248 1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0460 1.3247 -0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1485 -1.6998 -1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9498 -0.5074 -3.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2992 0.9971 -2.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 22 1 0 0 0 0
2 9 1 0 0 0 0
2 49 1 0 0 0 0
3 12 1 0 0 0 0
3 50 1 0 0 0 0
4 13 1 0 0 0 0
4 51 1 0 0 0 0
5 14 1 0 0 0 0
5 52 1 0 0 0 0
6 18 2 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
7 17 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
10 15 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 14 1 0 0 0 0
11 19 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
13 16 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 23 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 26 2 0 0 0 0
25 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,6,10,10b-tetrahydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one
4.2 InChl
InChI=1S/C20H32O6/c1-7-17(4)10-12(22)20(25)18(5)11(21)8-9-16(2,3)14(18)13(23)15(24)19(20,6)26-17/h7,11,13-15,21,23-25H,1,8-10H2,2-6H3/t11-,13-,14-,15-,17-,18-,19+,20-/m0/s1
4.3 InChlKey
WPDITXOBNLYZHH-KAACEJSMSA-N
4.4 Canonical SMILES
CC1(CCC(C2(C1C(C(C3(C2(C(=O)CC(O3)(C)C=C)O)C)O)O)C)O)C
4.5 lsomeric SMILES
C[C@@]1(CC(=O)[C@@]2([C@]3([C@H](CCC([C@@H]3[C@@H]([C@@H]([C@]2(O1)C)O)O)(C)C)O)C)O)C=C
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
