3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
7.0147 1.3837 -0.1948 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3681 0.8088 2.5399 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1354 1.9384 0.9906 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2837 -3.1378 -0.0846 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0455 -2.2691 -1.7899 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6747 -0.9399 0.3007 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4097 0.0133 -0.7179 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9898 -0.1463 -0.8577 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8148 -0.3598 0.5589 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5896 -0.1111 0.5974 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4696 -1.0172 1.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9761 -1.2250 1.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1538 0.0280 0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5206 0.0534 -0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0390 0.2996 -0.7286 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6409 0.0600 -2.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5429 1.0863 -1.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7706 -0.8339 0.0358 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6754 -1.3492 1.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5756 -2.3869 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1707 -1.0170 1.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5941 1.2512 -0.1572 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3917 -1.4124 -1.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8433 0.1959 -1.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0623 1.2333 -1.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4353 1.7310 -0.2210 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2869 -0.5757 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7183 0.9285 1.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9789 1.9091 -0.2032 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5560 0.3383 2.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9211 -1.2526 0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6436 0.8077 0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6419 -2.1346 -0.7317 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7706 2.8299 -1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4202 3.2721 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3244 1.0257 -0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2160 0.8299 1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0730 -1.8196 2.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3442 -0.0958 2.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4087 -1.2134 2.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1805 -2.2210 1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3908 0.2575 -1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8189 -0.8315 -2.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9855 0.9175 -2.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1039 2.0073 -1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2391 1.0383 -2.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2920 -1.4810 2.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6171 -2.3504 0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5298 -2.7742 -0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2498 -3.0992 0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1262 -2.4614 -1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6749 -1.8381 1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3708 -0.1362 2.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2157 2.1627 0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3482 -1.2998 -2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4933 -2.2996 -1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6825 -1.6504 -2.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3845 0.4624 -2.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5620 0.4506 -2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3456 2.1683 -2.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0854 1.8629 0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7812 -1.3178 0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7336 -0.6960 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3515 1.8303 -1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6176 0.6005 2.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9809 1.1808 2.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3990 -0.5214 2.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9809 -1.1708 0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5292 -2.1314 0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9000 -1.4549 -0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7341 0.9235 0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3586 0.9034 1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9825 3.8262 -0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6816 2.7407 -1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1246 2.7948 -2.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2230 2.1897 -0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9807 3.4662 1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1339 4.0861 -0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5101 3.3166 0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3185 1.6326 3.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2117 -3.9893 -0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 76 1 0 0 0 0
2 28 1 0 0 0 0
2 80 1 0 0 0 0
3 28 2 0 0 0 0
4 33 1 0 0 0 0
4 81 1 0 0 0 0
5 33 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 36 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 23 1 0 0 0 0
9 14 1 0 0 0 0
9 19 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 22 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 24 2 0 0 0 0
15 18 1 0 0 0 0
15 26 1 0 0 0 0
15 42 1 0 0 0 0
16 24 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 25 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 21 1 0 0 0 0
18 27 1 0 0 0 0
18 33 1 0 0 0 0
19 21 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 25 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 29 1 0 0 0 0
26 34 1 0 0 0 0
26 61 1 0 0 0 0
27 32 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
29 32 1 0 0 0 0
29 35 1 0 0 0 0
29 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid
4.2 InChl
InChI=1S/C30H46O5/c1-17-9-14-29(24(32)33)15-16-30(25(34)35)19(23(29)18(17)2)7-8-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,30)6/h7,17-18,20-23,31H,8-16H2,1-6H3,(H,32,33)(H,34,35)/t17-,18+,20+,21-,22+,23+,27+,28-,29+,30-/m1/s1
4.3 InChlKey
OJUYFGQEMPENCE-DPKHZRJYSA-N
4.4 Canonical SMILES
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C(=O)O)C(=O)O
4.5 lsomeric SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C(=O)O)C(=O)O
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 |
| 艾叶 |
leaf of Argy Wormwood |
Folium Artemisiae Argyi |
| 华钩藤 |
Chinese Gambirplant |
Uncaria sinensis |
| 水团花 |
Pilular Adina |
Adina pilulifera [Syn. Cephalanthus pilulifera ] |
7. 相关靶点
8. 相关疾病
