3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 0 0 0 0 0 0999 V2000
5.1190 -0.5199 -0.1686 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8755 -1.1674 0.1363 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2306 -1.8538 0.1367 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9536 2.6664 0.0242 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3134 -3.0589 -0.0365 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5380 2.1503 0.1212 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5918 0.8230 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0154 -0.3245 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7080 1.8212 -0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2579 1.7320 -0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8647 1.0521 0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7996 0.3032 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6012 1.7605 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4397 0.8112 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4351 -0.0523 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7631 -0.7226 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6411 -0.5734 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0409 0.4362 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0057 0.8606 -0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6903 1.1211 1.5249 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1311 1.3129 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0643 -1.4022 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2459 -0.9363 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2370 -0.2278 -1.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2183 -1.0477 0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3386 0.9463 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5466 -1.4428 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3807 -2.0642 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0360 -2.4032 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7401 1.5901 -1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0737 2.8482 -0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7962 0.9172 1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7400 1.6845 0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6526 2.2576 -1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1373 2.2399 0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4175 2.6136 0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7338 2.1499 -0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9871 0.5956 -1.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4626 1.8503 -0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6563 0.1250 -0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7236 1.0235 2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3582 0.4043 2.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0725 2.1308 1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1125 0.3852 -1.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3692 0.1963 -2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3847 -1.2242 -2.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1491 -0.4918 0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3375 -2.0500 0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0723 -1.1896 1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7089 -2.5181 0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7350 -3.4469 0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0275 2.8870 -0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8629 -3.9190 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 16 1 0 0 0 0
2 8 1 0 0 0 0
2 17 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 21 1 0 0 0 0
4 52 1 0 0 0 0
5 28 1 0 0 0 0
5 53 1 0 0 0 0
6 26 2 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 16 2 0 0 0 0
13 14 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 17 2 0 0 0 0
14 21 1 0 0 0 0
15 22 2 0 0 0 0
15 26 1 0 0 0 0
16 28 1 0 0 0 0
17 27 1 0 0 0 0
18 21 2 0 0 0 0
18 23 1 0 0 0 0
18 26 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
22 29 1 0 0 0 0
23 27 2 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
27 50 1 0 0 0 0
28 29 2 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16(21)-hexaen-2-one
4.2 InChl
InChI=1S/C23H24O6/c1-22(2)7-5-11-14(28-22)10-16-18(19(11)25)20(26)17-12-6-8-23(3,4)29-21(12)13(24)9-15(17)27-16/h9-10,24-25H,5-8H2,1-4H3
4.3 InChlKey
QFURCBFEIGTKCW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CCC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C=C(C5=C4CCC(O5)(C)C)O)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 |
| 天山竹子 |
Dulcin Garcinia |
Garcinia dulcis |
7. 相关靶点
8. 相关疾病
