3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
-5.2230 1.0591 0.2493 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2881 -2.5960 -0.5216 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2833 2.2797 0.0594 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8615 -1.1503 0.3722 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7522 -0.4768 -0.3619 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4841 0.8192 0.1738 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3348 -1.6670 0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9610 2.0675 -0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7714 -0.2755 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9736 0.6658 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8659 -1.8301 0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5273 2.2394 -0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0266 -0.7273 -1.8690 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5603 -0.5244 0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3222 0.9542 -0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9678 1.7521 0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6783 -1.4635 -0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7943 1.1534 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0020 -0.2895 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6526 -0.0462 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1127 -1.2593 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1124 0.1687 0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5186 -0.4665 1.7253 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9517 -0.3870 -0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2183 0.9375 1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0841 -1.5143 1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8914 -2.6261 0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4905 2.9670 -0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1233 2.0065 -1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2387 -2.4126 1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0918 -2.4053 -0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6244 2.7556 0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9582 2.9027 -0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5117 0.0006 -2.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6743 -1.7199 -2.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0900 -0.6742 -2.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8721 2.4109 1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9459 2.3380 -0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7159 -2.1590 0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3428 1.2376 0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4255 -1.5581 1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9083 -0.0831 2.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5646 -0.2331 1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6524 0.0553 -1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8691 -1.4759 -0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0110 -0.1525 -0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 19 1 0 0 0 0
2 17 2 0 0 0 0
3 18 2 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 25 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 15 2 0 0 0 0
9 17 1 0 0 0 0
10 14 2 0 0 0 0
10 16 1 0 0 0 0
11 14 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 19 1 0 0 0 0
15 18 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 21 1 0 0 0 0
18 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3bR,9bS)-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1,6,9-trione
4.2 InChl
InChI=1S/C20H22O4/c1-10(2)13-8-16(21)17-12(18(13)22)4-5-15-14-9-24-19(23)11(14)6-7-20(15,17)3/h8,10,15H,4-7,9H2,1-3H3/t15-,20-/m0/s1
4.3 InChlKey
SZTABFBXCBBJRR-YWZLYKJASA-N
4.4 Canonical SMILES
CC(C)C1=CC(=O)C2=C(C1=O)CCC3C2(CCC4=C3COC4=O)C
4.5 lsomeric SMILES
CC(C)C1=CC(=O)C2=C(C1=O)CC[C@@H]3[C@@]2(CCC4=C3COC4=O)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
