3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
-4.1541 -0.8742 -1.0389 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4546 -1.9992 1.1299 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8639 2.8306 -1.5665 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2148 -0.8672 0.4291 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4267 0.0327 0.0448 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7821 -0.6566 0.4114 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1342 -0.2481 0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8868 -2.0802 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4233 -2.2136 -0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6691 -2.9306 0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5212 0.9396 -0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6114 -0.1588 0.0585 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0019 1.1539 -0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3405 1.4031 0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4051 -0.9297 0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9732 0.1321 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4643 2.3589 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6251 2.0739 -0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6593 0.0253 1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3397 -2.7400 -1.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9138 0.6087 1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4939 3.7451 0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1823 0.3945 -1.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 -1.0543 1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4054 0.1760 -1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8229 -0.7475 1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7870 -2.5737 0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9914 -2.0622 -1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6188 -3.1062 1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7686 -3.9150 -0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2999 1.9997 0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2749 1.3793 -1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0781 1.6469 1.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2416 0.5092 2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0758 -0.9411 1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4978 0.6275 0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2165 -2.2391 -1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0905 -3.6956 -1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4001 1.2640 1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3249 -0.2441 1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7567 1.1702 0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6799 4.4774 0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2784 3.8643 1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4633 3.9836 1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8625 -0.3328 -1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0470 0.9654 -1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5045 0.0560 -2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 45 1 0 0 0 0
2 15 2 0 0 0 0
3 18 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 24 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
6 26 1 0 0 0 0
7 11 2 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 20 2 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 18 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 19 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 17 2 0 0 0 0
14 33 1 0 0 0 0
16 21 1 0 0 0 0
16 23 2 0 0 0 0
17 18 1 0 0 0 0
17 22 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,6aS,7R,10aR)-2-hydroxy-2,5-dimethyl-10-methylidene-7-prop-1-en-2-yl-3,6a,7,8,9,10a-hexahydrobenzo[h]azulene-1,4-dione
4.2 InChl
InChI=1S/C20H24O3/c1-10(2)13-7-6-11(3)16-14(13)8-12(4)18(21)15-9-20(5,23)19(22)17(15)16/h8,13-14,16,23H,1,3,6-7,9H2,2,4-5H3/t13-,14-,16-,20+/m0/s1
4.3 InChlKey
DBPPEQIYWCILTJ-JZJQHEAOSA-N
4.4 Canonical SMILES
CC1=C[C@H]2[C@@H](CCC(=C)[C@@H]2C3=C(C1=O)C[C@@](C3=O)(C)O)C(=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
