3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 0 0 0 0 0 0999 V2000
-2.5173 -1.2643 -0.2581 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1016 2.7505 0.3343 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5921 3.0176 0.6133 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0716 -1.2700 -0.3975 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9395 0.1788 -0.3792 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8279 2.8898 0.1188 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7950 -1.8498 -0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9051 -1.2597 0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9881 0.2493 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6159 0.8577 0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4643 0.0843 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0737 -1.6924 -2.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6553 -3.3463 -0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1955 0.6924 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4910 2.2341 0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0869 2.0648 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0594 -0.0681 -0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2348 2.8335 0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3196 0.6868 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2677 2.0548 0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5497 0.0464 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6725 -1.4205 -0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7301 0.7862 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4520 2.7915 0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6817 2.1570 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7897 -2.2399 0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4022 -3.5141 0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4475 0.1197 -1.7095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5495 -4.2740 2.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7529 -4.2959 -0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6829 -1.4775 1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8769 -1.7150 0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6152 0.6507 0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4655 0.5059 -0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2800 -2.1641 -2.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0293 -2.1481 -2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0904 -0.6418 -2.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8422 -3.7949 -0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3971 -3.5004 0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5792 -3.8933 -0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1418 3.9019 0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9305 -1.7686 -1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5954 -1.6214 -1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4175 3.8607 0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3104 3.9375 0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2698 -1.7408 1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5865 2.2877 0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1570 -0.7103 -1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9776 1.0481 -1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6553 -0.0407 -2.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0040 -3.6570 2.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5705 -4.6045 2.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1857 -5.1530 2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8817 -3.8597 -1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1886 -5.3003 -0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6804 -4.4016 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 16 1 0 0 0 0
2 20 1 0 0 0 0
3 15 1 0 0 0 0
3 45 1 0 0 0 0
4 17 2 0 0 0 0
5 23 1 0 0 0 0
5 28 1 0 0 0 0
6 25 1 0 0 0 0
6 47 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 11 2 0 0 0 0
10 15 1 0 0 0 0
11 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 18 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
18 41 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 26 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 25 1 0 0 0 0
24 25 2 0 0 0 0
24 44 1 0 0 0 0
26 27 2 0 0 0 0
26 46 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,9-dihydroxy-10-methoxy-2,2-dimethyl-11-(3-methylbut-2-enyl)-3,4-dihydropyrano[2,3-a]xanthen-12-one
4.2 InChl
InChI=1S/C24H26O6/c1-12(2)6-7-14-19-17(11-16(26)22(14)28-5)29-18-10-15(25)13-8-9-24(3,4)30-23(13)20(18)21(19)27/h6,10-11,25-26H,7-9H2,1-5H3
4.3 InChlKey
JUHXHWKPHWGZKL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C4=C3OC(CC4)(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
