3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
3.5784 1.1587 -0.0856 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3455 -2.3601 -0.2651 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1624 2.4098 0.2934 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8460 -3.2450 0.3470 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6463 -3.0725 -0.1196 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3153 1.7261 -0.1694 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4040 0.8628 0.3791 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9671 0.4823 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5584 -0.1233 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5722 2.0867 -0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0433 1.9966 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9041 2.8230 -0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0035 0.2502 0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4362 1.2693 1.8724 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3387 -1.4553 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3275 0.2865 -1.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0706 -0.1740 0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1737 -1.1459 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1510 1.0622 0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9885 -2.0384 0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4470 -1.7287 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5449 -0.8972 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3927 0.4718 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9827 -1.2345 -0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5432 0.1611 -0.5128 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8681 0.4278 0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4402 1.7512 -1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8198 2.8617 -0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9905 2.4150 -0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0891 2.1549 1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1756 3.1881 -1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7849 3.7211 0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1623 0.4244 2.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7329 2.0811 2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4157 1.6055 2.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5709 0.7233 -2.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4221 -0.7712 -1.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2872 0.7599 -1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3080 -1.1953 0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7788 -0.1990 1.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0102 0.3879 0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2195 -1.9484 -0.9922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3361 -1.6175 0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6621 0.2943 -1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9511 -3.2490 -0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0764 2.7378 0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6249 -0.3027 -0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7503 0.4015 1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8037 -3.5364 -0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1614 1.8713 0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 25 1 0 0 0 0
2 15 1 0 0 0 0
2 45 1 0 0 0 0
3 19 1 0 0 0 0
3 46 1 0 0 0 0
4 20 2 0 0 0 0
5 21 1 0 0 0 0
5 49 1 0 0 0 0
6 26 1 0 0 0 0
6 50 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
9 15 2 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 20 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 23 2 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 26 1 0 0 0 0
25 44 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9R,11bR)-5,7,11-trihydroxy-9-(hydroxymethyl)-4,4,11b-trimethyl-2,3,8,9-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-6-one
4.2 InChl
InChI=1S/C20H24O6/c1-19(2)5-4-6-20(3)12-11(14(23)16(25)18(19)20)13(22)10-7-9(8-21)26-17(10)15(12)24/h9,21-22,24-25H,4-8H2,1-3H3/t9-,20-/m1/s1
4.3 InChlKey
BXSSNSXQMLOYPG-GSDQLPOLSA-N
4.4 Canonical SMILES
CC1(CCCC2(C1=C(C(=O)C3=C2C(=C4C(=C3O)CC(O4)CO)O)O)C)C
4.5 lsomeric SMILES
C[C@]12CCCC(C1=C(C(=O)C3=C2C(=C4C(=C3O)C[C@@H](O4)CO)O)O)(C)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
