3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 70 0 1 0 0 0 0 0999 V2000
1.5055 -1.9954 1.7598 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7345 -1.5358 -0.0557 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6913 -2.5327 -1.3556 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2742 1.1081 -1.1736 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5051 -3.7718 -0.3765 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5994 1.9841 -1.1866 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6392 0.0917 -2.0717 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2676 2.4519 0.3798 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0798 3.9887 -0.0546 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9269 -1.3055 0.6208 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6374 -1.2242 0.6870 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7336 -0.0682 0.2213 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0972 0.2733 0.5587 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6418 -2.6385 0.4950 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6665 0.5645 0.5344 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2270 1.1714 1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2303 1.1121 1.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2430 -0.3229 0.5754 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3035 -0.3350 -0.6198 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3130 -1.9123 -0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1167 -1.9382 1.9778 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8254 -1.8034 -0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6357 0.1444 -1.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0323 -2.7062 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8598 -0.2510 -0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2901 0.3635 1.9284 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8477 2.0483 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1820 0.7765 0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7542 -0.8342 0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2300 -1.0001 -2.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9730 2.7066 -0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6193 1.8212 0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8042 0.8744 -1.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2739 2.0414 -0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5424 2.6533 0.0768 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8085 0.6096 -0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0471 -3.5303 0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3580 2.0751 0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8436 1.3280 1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2474 0.6849 2.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5894 2.1375 1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3639 -0.4713 1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8545 0.0712 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7567 -2.9745 2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7518 -1.4404 2.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1957 -2.0303 2.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1200 -2.3407 -1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2673 -2.3490 0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1370 -0.6582 -1.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6112 0.1368 -1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0713 1.1004 -1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6366 -0.6584 2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5865 0.6053 2.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1602 1.0057 2.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9569 2.6723 0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5008 -1.8730 0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7203 -0.2555 1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8067 -0.8089 -0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1623 -2.0871 -2.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2570 -0.7633 -2.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5870 -0.6835 -3.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9580 3.7771 -0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3445 2.0339 1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5468 2.6705 0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1137 3.9987 0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 18 1 0 0 0 0
2 24 1 0 0 0 0
3 20 2 0 0 0 0
4 25 1 0 0 0 0
4 34 1 0 0 0 0
5 24 2 0 0 0 0
6 33 1 0 0 0 0
6 35 1 0 0 0 0
7 33 2 0 0 0 0
8 34 2 0 0 0 0
9 35 1 0 0 0 0
9 65 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
12 23 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 36 1 0 0 0 0
14 24 1 0 0 0 0
14 37 1 0 0 0 0
15 19 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 28 1 0 0 0 0
18 42 1 0 0 0 0
19 22 1 0 0 0 0
19 25 1 0 0 0 0
19 43 1 0 0 0 0
20 22 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
25 29 1 0 0 0 0
25 30 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 31 2 0 0 0 0
27 55 1 0 0 0 0
28 32 2 0 0 0 0
28 33 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
31 34 1 0 0 0 0
31 62 1 0 0 0 0
32 35 1 0 0 0 0
32 63 1 0 0 0 0
35 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,4S,7R,8S,11R,12R,18R)-7-(2-hydroxy-5-oxo-2H-furan-4-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione
4.2 InChl
InChI=1S/C26H30O9/c1-22(2)14-11-15(27)25(5)13(23(14,3)8-7-16(28)34-22)6-9-24(4)18(12-10-17(29)32-20(12)30)33-21(31)19-26(24,25)35-19/h7-8,10,13-14,17-19,29H,6,9,11H2,1-5H3/t13-,14+,17?,18+,19-,23-,24+,25+,26-/m1/s1
4.3 InChlKey
LUSHRJRLUBDDTB-KNQGVANASA-N
4.4 Canonical SMILES
CC1(C2CC(=O)C3(C(C2(C=CC(=O)O1)C)CCC4(C35C(O5)C(=O)OC4C6=CC(OC6=O)O)C)C)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)OC([C@@H]4CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=CC(OC6=O)O)C)(C)C)C
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 |
| 白鲜皮 |
Densefruit Pittany Root-bark Equivalent plant: Dic |
Dictamnus dasycarpus |
| 贯叶金丝桃 |
Herbahypericiperforati |
- |
| 黄柏 |
Amur Corktree Equivalent plant: Phellodendron chin |
Phellodendron amurense |
7. 相关靶点
8. 相关疾病
