3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 1 0 0 0 0 0999 V2000
0.4750 0.8589 -0.0447 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1360 -0.3817 0.0914 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5968 -0.0006 -0.7982 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5961 -3.0197 -0.6549 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9145 -3.7334 -0.5649 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7587 4.5240 -0.0348 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2778 -0.7781 -0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5561 0.9811 0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7384 -1.1156 -0.4884 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4536 -0.1042 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7924 0.3014 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8419 0.4750 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1444 -1.4515 -0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8040 -0.6629 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2646 -1.8583 -0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8437 1.5421 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4519 2.0062 0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1604 1.6957 0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1595 -2.4072 -0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1744 1.2473 -0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4874 -2.0097 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3337 0.9909 1.6276 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5040 1.3282 -0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2820 -1.7829 0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5126 2.8584 0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1499 2.2483 -0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2748 -2.6880 0.8302 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4907 3.8551 0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8078 3.5509 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7695 -3.3175 2.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9934 -3.1526 -0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8218 -1.7860 -1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7269 3.0463 0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3980 2.4634 0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2885 -2.7444 -0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1510 0.2604 1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7589 1.9765 1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6855 0.7020 2.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9795 1.2842 -1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9369 2.3287 -0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3241 0.6034 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8311 -1.4657 1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4923 3.1309 0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1762 2.0039 -0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2154 4.8691 0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7555 -4.2216 -0.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8246 -3.0749 2.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2070 -2.9626 2.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6622 -4.4059 2.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7994 -2.5487 -1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0766 -3.1162 -0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7186 -4.1884 -0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6126 4.1361 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 8 1 0 0 0 0
2 14 1 0 0 0 0
3 9 1 0 0 0 0
3 20 1 0 0 0 0
4 15 2 0 0 0 0
5 19 1 0 0 0 0
5 46 1 0 0 0 0
6 29 1 0 0 0 0
6 53 1 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
7 15 1 0 0 0 0
8 17 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
11 14 2 0 0 0 0
11 18 1 0 0 0 0
12 16 1 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
14 21 1 0 0 0 0
16 20 2 0 0 0 0
16 25 1 0 0 0 0
17 18 2 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 21 2 0 0 0 0
20 26 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 27 2 0 0 0 0
24 42 1 0 0 0 0
25 28 2 0 0 0 0
25 43 1 0 0 0 0
26 29 2 0 0 0 0
26 44 1 0 0 0 0
27 30 1 0 0 0 0
27 31 1 0 0 0 0
28 29 1 0 0 0 0
28 45 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
11,19-dihydroxy-7,7-dimethyl-15-(2-methylprop-1-enyl)-2,8,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-13-one
4.2 InChl
InChI=1S/C25H22O6/c1-12(2)9-19-21-22(28)20-16(27)11-18-15(7-8-25(3,4)31-18)23(20)30-24(21)14-6-5-13(26)10-17(14)29-19/h5-11,19,26-27H,1-4H3
4.3 InChlKey
GDQXJMLXEYSICD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CC1C2=C(C3=C(O1)C=C(C=C3)O)OC4=C(C2=O)C(=CC5=C4C=CC(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 |
| 飞猴面包果 |
Fleshy Artocarpus |
Artocarpus altilis |
| 面包果 |
Common Artocarpus |
Artocarpus incisa [Syn. Artocarpus communis] |
| 木通 |
Akebia, Clematis stem |
Caulis Aristolochiae seu Clematis |
| 桑白皮 |
Cortex Mori |
- |
| 桑枝 |
Mulberry Twig |
Ramulus Mori |
7. 相关靶点
8. 相关疾病
