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
-1.6306 -1.3000 -0.3603 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6054 2.6933 -1.0639 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9089 -1.4229 -0.5930 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9001 0.0811 -0.8820 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2238 -3.4542 1.4515 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4341 0.8800 0.3543 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6634 -0.2357 -0.3422 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6185 -0.6285 0.4066 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8022 0.7341 -0.3126 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8214 2.2760 0.2815 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7226 0.3888 0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5006 2.4061 1.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7149 1.7061 0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2425 -1.9231 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8908 -0.7678 -0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9412 1.3077 0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8469 -0.3597 -0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4803 -1.7790 -0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5634 -3.2416 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8844 2.6395 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5497 0.6162 1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4357 0.0110 -1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4225 -0.7284 1.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8073 1.1572 -1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5327 2.9854 0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3663 2.0737 2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7202 3.4810 1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9873 0.8503 1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9034 1.1185 0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8353 2.3895 0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1345 -2.5492 -0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2262 -4.0588 -0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3365 -3.3114 -0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2585 3.6015 -1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0269 3.2582 1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8377 2.1376 0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6938 3.3029 -0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2105 -4.3225 1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 15 1 0 0 0 0
2 10 1 0 0 0 0
2 34 1 0 0 0 0
3 15 2 0 0 0 0
4 17 2 0 0 0 0
5 19 1 0 0 0 0
5 38 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 23 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
11 13 2 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 20 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 18 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,3aR,4R,9aS,9bR)-4-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
4.2 InChl
InChI=1S/C15H18O5/c1-6-3-9(17)12-7(2)15(19)20-14(12)13-8(5-16)4-10(18)11(6)13/h4,7,9,12-14,16-17H,3,5H2,1-2H3/t7-,9+,12+,13-,14-/m0/s1
4.3 InChlKey
ZHZZKRDEPZMPLJ-URUFXOQFSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H]2[C@@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)CO)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
