3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
-2.7188 -1.9046 1.5033 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6026 -3.0330 -1.4405 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7380 0.8776 2.1927 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3687 -1.2057 -2.2709 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0787 -1.4791 0.3398 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3243 -0.1427 1.0898 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4035 -1.2376 -0.4734 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7609 0.9405 0.7956 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5540 -0.8862 0.5279 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0813 -2.1387 -0.4440 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9143 1.1022 -0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1007 0.3756 1.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1978 -0.0346 -1.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7053 0.4162 0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9786 -1.1081 -1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7220 2.4392 -1.3342 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9046 -0.6557 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4503 0.0110 -0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2194 1.4986 1.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9552 -2.9915 0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4629 2.4159 -2.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9915 2.8990 -2.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5093 1.0463 2.3522 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4268 2.7954 0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3493 -2.2055 1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3085 -0.3777 2.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6759 -2.1277 -1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5741 1.8890 1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3267 -0.0985 -2.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5110 3.1827 -0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2156 -1.5497 -0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6867 -0.4596 0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8919 0.1938 -0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4060 0.4502 -0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4899 1.6928 2.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3923 -3.8519 0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8215 -3.3995 -0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3323 -2.4231 1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4463 -1.6476 2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3652 -3.4789 -1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2996 1.7275 -3.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3900 2.1255 -1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6240 3.4129 -2.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2427 2.2508 -2.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8646 3.9155 -2.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8480 2.9100 -1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8270 1.7836 3.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3722 0.0918 2.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3359 0.9299 1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4933 3.1576 0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7868 3.5805 1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1664 2.7013 0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 39 1 0 0 0 0
2 10 1 0 0 0 0
2 40 1 0 0 0 0
3 12 2 0 0 0 0
4 15 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
10 15 1 0 0 0 0
10 20 1 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
13 29 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 18 1 0 0 0 0
16 21 1 0 0 0 0
16 22 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 23 1 0 0 0 0
19 24 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,3R,7R,8S,10R)-3,10-dihydroxy-3,10-dimethyl-6,12-di(propan-2-yl)tricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
4.2 InChl
InChI=1S/C20H28O4/c1-9(2)11-7-13-17-15(16(11)18(22)19(13,5)23)12(10(3)4)8-14(21)20(17,6)24/h7-10,13,15-17,23-24H,1-6H3/t13-,15-,16+,17+,19+,20-/m0/s1
4.3 InChlKey
YNYHPBIGKWCFOA-GNNUITGDSA-N
4.4 Canonical SMILES
CC(C)C1=CC2C3C(C1C(=O)C2(C)O)C(=CC(=O)C3(C)O)C(C)C
4.5 lsomeric SMILES
CC(C)C1=C[C@H]2[C@@H]3[C@H]([C@@H]1C(=O)[C@]2(C)O)C(=CC(=O)[C@]3(C)O)C(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
