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
1.1611 0.2968 -0.2679 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8368 -2.7623 -1.0269 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4339 -1.2714 -2.1769 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0655 1.8822 -0.9569 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5561 -4.6138 0.3043 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6611 -0.8442 1.0641 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0187 1.0597 0.6353 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8169 1.0094 -0.7150 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4009 2.5033 0.7612 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0945 -0.0500 0.6152 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3954 -0.3836 -1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2886 -1.4430 -1.0509 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4803 -1.3728 0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4799 3.6068 0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9625 0.7583 1.8358 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8772 2.1024 -0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3566 3.5087 -0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4552 2.7153 2.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4804 -2.5417 0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3265 -3.4458 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1375 -2.9604 2.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3925 -0.1704 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3566 0.3082 -0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6523 0.5905 -0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2176 0.4412 0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6478 1.0765 -1.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1316 1.2633 -1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2631 2.6617 -0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4828 -0.1241 1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1818 -0.6553 -0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8951 -0.3560 -2.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9985 4.5928 0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1113 3.5705 1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4180 0.7840 2.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4179 -0.2345 1.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7862 1.4739 1.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7900 3.7802 -1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2026 4.1988 -0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1378 2.6448 2.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9110 3.7118 1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2728 1.9921 2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9760 -0.9784 -2.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6262 -3.3389 2.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8677 -3.7570 1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6540 -2.1386 2.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9532 0.4567 -1.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5491 -0.5882 0.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5104 0.7337 1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0873 1.0955 0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0208 2.0693 -1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1976 1.1484 -2.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4950 0.3863 -1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 22 1 0 0 0 0
2 12 1 0 0 0 0
2 20 1 0 0 0 0
3 12 1 0 0 0 0
3 42 1 0 0 0 0
4 16 2 0 0 0 0
5 20 2 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 27 1 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
13 19 2 0 0 0 0
14 17 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 46 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7,8a,9-hexahydrobenzo[f][1]benzofuran-4-yl) 3-methylbut-2-enoate
4.2 InChl
InChI=1S/C20H26O6/c1-10(2)8-15(22)25-17-16-12(4)18(23)26-20(16,24)9-13-14(21)7-6-11(3)19(13,17)5/h8,11,13,17,24H,6-7,9H2,1-5H3
4.3 InChlKey
HZNWMULTMKCKLR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CCC(=O)C2C1(C(C3=C(C(=O)OC3(C2)O)C)OC(=O)C=C(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
