3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
-2.5606 -1.4619 0.4041 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3168 -2.1916 0.9065 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6174 -0.6052 -0.1631 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0449 -0.6366 -0.5340 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0605 0.5899 0.4568 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2285 -1.5274 -0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3378 -1.4923 -0.3411 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2435 1.4257 0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2634 -0.9044 0.6271 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4402 0.5343 0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3607 1.3786 0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6283 -0.6634 -0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0058 -0.1387 -2.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6088 0.5475 0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6995 0.8161 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4291 -0.4606 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4541 2.6960 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3354 2.0939 -0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0789 0.1780 1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0347 -2.5127 0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7020 -1.7646 -1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3748 -2.2652 -1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2442 2.0412 -0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3046 2.1008 1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9926 -1.0734 1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7931 -0.3225 -1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4886 -1.2902 -0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8184 0.5559 -2.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0657 0.3744 -2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0888 -0.9812 -2.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5165 1.1398 0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6477 0.2062 1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1128 -2.7487 0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5843 3.3277 -0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4206 3.1854 0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7464 2.0234 -1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6233 2.9247 -0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1511 2.3398 0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 16 1 0 0 0 0
2 7 1 0 0 0 0
2 33 1 0 0 0 0
3 16 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 19 1 0 0 0 0
6 9 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 12 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
10 15 2 0 0 0 0
11 14 1 0 0 0 0
11 17 2 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,8R,8aS,9aS)-8-hydroxy-3,8a-dimethyl-5-methylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
4.2 InChl
InChI=1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h11-13,16H,1,4-7H2,2-3H3/t11-,12+,13-,15+/m1/s1
4.3 InChlKey
UCBTXCZDWDKENW-COMQUAJESA-N
4.4 Canonical SMILES
CC1=C2C[C@@H]3C(=C)CC[C@H]([C@]3(C[C@@H]2OC1=O)C)O
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
