3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
4.6106 1.2279 0.3760 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6289 -0.3690 -1.8672 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0144 2.1928 0.3503 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5039 -2.3050 -0.6793 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9934 -1.6436 -0.6505 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3497 0.9850 -0.2312 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5267 3.5304 0.4422 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6876 0.2759 0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5331 -0.8791 -0.5340 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1913 -1.5887 -0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0813 -0.5936 -0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3502 0.7303 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9699 1.0732 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7602 -0.2316 1.9269 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7502 -1.0025 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7092 -0.0866 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3040 1.6438 0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9811 1.2354 0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6925 -0.4974 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7136 0.5415 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3001 1.8290 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0719 0.2468 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5776 -1.1144 -0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0185 1.2520 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2523 2.8311 0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6098 2.5419 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8452 -1.9782 0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7362 -3.3166 0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0589 1.7266 -1.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0201 -4.1180 1.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3096 -4.1391 -0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3492 -1.6018 -0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2159 -2.2531 0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9971 -2.1982 -1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1006 1.8823 0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8579 0.4334 0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9232 1.5587 -0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5925 -0.9297 2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8923 0.6050 2.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8371 -0.7329 2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5215 2.6744 0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5835 -1.1262 -2.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5520 -2.4758 -0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5437 -1.0112 -1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9772 -1.5768 -1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9303 3.8354 0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1860 -1.4483 1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0620 4.3542 0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4072 2.0632 -2.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5645 2.5794 -0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8242 1.0714 -1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1307 -4.6805 2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8380 -4.8232 1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3093 -3.4752 2.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9499 -5.0242 -0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2777 -4.4804 -0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3810 -3.6196 -1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 9 1 0 0 0 0
2 42 1 0 0 0 0
3 18 1 0 0 0 0
3 21 1 0 0 0 0
4 15 1 0 0 0 0
4 43 1 0 0 0 0
5 19 2 0 0 0 0
6 24 1 0 0 0 0
6 29 1 0 0 0 0
7 26 1 0 0 0 0
7 48 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 17 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 2 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 18 2 0 0 0 0
17 41 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 25 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 27 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 26 1 0 0 0 0
25 26 2 0 0 0 0
25 46 1 0 0 0 0
27 28 2 0 0 0 0
27 47 1 0 0 0 0
28 30 1 0 0 0 0
28 31 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
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5,9-trihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one
4.2 InChl
InChI=1S/C24H26O7/c1-11(2)6-7-12-19-16(9-14(25)23(12)29-5)30-17-10-15-13(21(27)20(17)22(19)28)8-18(26)24(3,4)31-15/h6,9-10,18,25-27H,7-8H2,1-5H3
4.3 InChlKey
KCMPFWGUVNEDHW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(C4=C(C=C3O2)OC(C(C4)O)(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
