3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
-2.9169 -2.3486 -0.8744 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5051 2.1524 -0.2726 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9724 2.9639 0.6680 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3650 -1.4888 0.0750 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7599 0.1557 -0.5628 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7708 0.4479 0.6373 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3067 0.5198 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2925 -0.1231 -0.0111 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2781 -1.0531 -1.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5824 -0.5703 1.8036 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6841 -0.6893 -0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7331 -0.9256 -1.8314 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6441 1.3936 -1.4906 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1449 -0.7436 2.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3030 -1.1592 1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2387 0.4949 1.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6607 1.8414 -0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7648 -0.4199 -1.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3406 -2.3377 1.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1317 -0.1184 -0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1165 -1.0316 -0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3863 1.3000 -0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7353 1.6570 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4651 -0.6586 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6993 0.7412 0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4978 1.4280 1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0327 0.8028 0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6568 -1.1977 -2.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1834 -1.9748 -0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1433 -0.2362 2.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9879 -1.5491 1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7075 -1.6025 -0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7024 -0.5649 -1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0271 -1.8490 -2.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8334 -0.1276 -2.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2744 2.2638 -0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9824 1.2297 -2.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5837 1.6794 -1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7631 0.1947 2.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1119 -1.4824 3.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9743 1.2914 2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2880 0.6389 1.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2041 -0.4637 1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1070 2.6880 -0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4907 1.8032 -1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7273 2.0790 -0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6633 -1.4421 -1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6283 0.2004 -1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8940 -2.7268 0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2651 -3.0016 1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6891 0.9984 0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7520 -2.8239 -0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1470 3.4601 0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 52 1 0 0 0 0
2 22 2 0 0 0 0
3 23 1 0 0 0 0
3 53 1 0 0 0 0
4 24 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 26 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 19 2 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 20 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 24 1 0 0 0 0
22 23 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
25 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
4.2 InChl
InChI=1S/C21H28O4/c1-12-6-7-17-20(2,3)8-5-9-21(17,4)14(12)10-13-18(24)15(22)11-16(23)19(13)25/h11,14,17,22,25H,1,5-10H2,2-4H3/t14-,17-,21-/m0/s1
4.3 InChlKey
KFAYECQGXSDHKU-LFRPXUGBSA-N
4.4 Canonical SMILES
C[C@@]12CCCC([C@@H]1CCC(=C)[C@@H]2CC3=C(C(=O)C=C(C3=O)O)O)(C)C
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
