3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 0 0 0 0 0 0999 V2000
-4.8085 -1.1244 0.3285 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2249 -2.1586 0.3679 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6350 2.3445 -0.7352 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1585 -1.0371 -0.2076 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8375 1.6515 -0.6746 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2959 -3.5608 0.4959 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9259 -0.2304 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2453 0.6621 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5385 -0.6556 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8845 0.1236 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5290 -0.5393 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1771 -1.1906 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9111 1.0535 -0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5796 1.1896 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8919 -0.2665 -0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5240 0.5119 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5069 -1.5800 0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3256 1.6142 -0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0953 -1.8162 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7923 -0.8522 -0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7009 -0.2230 1.4609 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4192 1.0824 -0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8229 -1.2829 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0318 -2.8295 0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3941 -2.5620 0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6955 1.9569 0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6061 3.2980 0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8976 4.1103 1.8452 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1961 4.1120 -0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8605 -1.8015 -1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3949 1.8959 -0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7413 -2.6048 0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1433 2.6501 -0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2402 -0.9081 -1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7114 -0.2810 -1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0696 -1.8818 -0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0825 0.1778 2.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9761 -1.2419 1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6161 0.3759 1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3849 0.9588 -1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8266 1.5441 -1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7018 -3.8278 0.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0251 1.4331 1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2931 2.6542 -1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1434 -3.1611 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1743 3.4737 2.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7267 4.8009 1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0157 4.6898 2.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2622 3.5795 -1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1694 4.4711 -0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8506 4.9857 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4761 -1.1115 -1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1947 -2.3281 -1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5316 -2.5104 -0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 12 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 44 1 0 0 0 0
4 23 1 0 0 0 0
4 30 1 0 0 0 0
5 16 2 0 0 0 0
6 25 1 0 0 0 0
6 45 1 0 0 0 0
7 14 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
8 18 1 0 0 0 0
9 17 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
10 16 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 19 2 0 0 0 0
12 17 2 0 0 0 0
14 18 2 0 0 0 0
14 31 1 0 0 0 0
15 22 1 0 0 0 0
15 23 2 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
19 24 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 26 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 25 1 0 0 0 0
24 25 2 0 0 0 0
24 42 1 0 0 0 0
26 27 2 0 0 0 0
26 43 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one
4.2 InChl
InChI=1S/C24H24O6/c1-12(2)6-7-14-19-17(10-15(25)23(14)28-5)29-18-11-16-13(8-9-24(3,4)30-16)21(26)20(18)22(19)27/h6,8-11,25-26H,7H2,1-5H3
4.3 InChlKey
HQWHKELJHUFLGD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(C4=C(C=C3O2)OC(C=C4)(C)C)O)O)OC)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 倒捻子 |
Mangosteen |
Garcinia mangostana |
7. 相关靶点
8. 相关疾病
