3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-4.4213 -1.6322 0.1706 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6998 0.8043 0.2382 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2856 -1.6556 1.4635 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3973 0.3326 1.5481 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2417 -0.7511 -0.3468 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5792 0.6539 -0.5705 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9353 0.7969 -0.1021 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7381 -0.4338 -0.6664 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7568 -0.9120 1.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9625 0.0279 1.0871 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5790 -0.8293 -1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3104 -1.8940 -0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7024 -0.4375 -0.1808 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5210 1.7998 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1084 -1.7653 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4486 1.4721 1.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2882 -0.3496 -0.4984 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5445 2.0837 -0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0508 0.9380 1.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8056 0.9834 -1.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0584 2.2118 -0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7240 0.5362 -0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0052 -1.4920 -1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7295 -0.4882 0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5173 0.7652 -1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5876 -0.4021 -1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0404 -0.6548 1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0733 -1.9449 1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5655 -0.1343 1.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5463 -0.1659 -2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7409 -1.8462 -1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2556 -1.9319 -1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7273 -2.8599 -0.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1493 2.0653 -0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9757 2.7201 0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0602 -1.8637 0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6767 -2.6206 -0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9103 1.6602 1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2901 2.1748 1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0853 2.9844 -0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3186 2.0978 -1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8825 0.0001 1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0301 1.2931 1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3446 1.6755 1.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7088 0.9565 -2.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8766 1.1122 -0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3164 2.4198 0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4005 3.0878 -1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2402 0.0896 -1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2807 1.4800 -1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0939 -1.3590 -1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8053 -2.4838 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7118 -1.5118 -2.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8387 -1.9788 -0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3456 1.4170 -0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5607 -1.7635 2.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 54 1 0 0 0 0
2 22 1 0 0 0 0
2 55 1 0 0 0 0
3 24 1 0 0 0 0
3 56 1 0 0 0 0
4 24 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 22 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 20 1 0 0 0 0
17 23 1 0 0 0 0
17 24 1 0 0 0 0
18 21 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
4.2 InChl
InChI=1S/C20H32O4/c1-17-7-3-8-18(2,16(22)23)14(17)6-9-19-10-13(4-5-15(17)19)20(24,11-19)12-21/h13-15,21,24H,3-12H2,1-2H3,(H,22,23)/t13-,14+,15+,17-,18-,19+,20+/m1/s1
4.3 InChlKey
MRBLTWPEPGRXQN-INIPNLRTSA-N
4.4 Canonical SMILES
CC12CCCC(C1CCC34C2CCC(C3)C(C4)(CO)O)(C)C(=O)O
4.5 lsomeric SMILES
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@](C4)(CO)O)(C)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 |
| 显脉旋覆花 |
Veined Inula |
Inula nervosa |
7. 相关靶点
8. 相关疾病
