3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
5.5325 -1.4629 -0.3669 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5506 0.2852 0.2164 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1137 -1.1440 -1.5146 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0627 0.8571 -0.0161 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4214 0.5387 -0.4973 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0668 -0.7362 0.1470 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8958 -0.4764 -0.1385 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4542 -0.3457 0.0070 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1297 -1.9420 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2695 -1.6050 0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6988 -0.4163 1.5157 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4025 1.7599 -0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6962 1.9044 -0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9232 0.4020 1.1053 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4459 1.7911 0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3483 -1.0753 -0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9608 0.7771 -0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0674 1.4626 1.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2028 2.0904 -0.8036 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3784 -0.4204 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1418 -1.6549 -0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9375 -0.1029 1.4482 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7420 -0.4864 -0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3080 0.2964 -1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7609 -0.7958 -1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0320 -2.3717 -0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5544 -2.7400 0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2350 -1.3458 1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8593 -2.5231 0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0504 0.1247 2.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0121 -1.3332 2.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9640 1.7348 -1.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8743 2.7170 -0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2211 2.8840 -0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5122 1.6014 -2.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6468 0.4563 1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0145 2.3071 1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3018 2.3983 0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3928 -1.7053 -1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0262 0.9778 -0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8771 0.4445 -1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9777 0.7123 2.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2569 2.1826 1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9710 2.0338 1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5655 2.7859 -1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4288 2.5637 0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8835 -2.5105 0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8859 -1.8932 -1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6094 -0.9042 2.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5859 0.8394 1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0304 -0.0543 1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9607 -2.2812 -0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4815 0.2601 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 52 1 0 0 0 0
2 23 1 0 0 0 0
2 53 1 0 0 0 0
3 23 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 24 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
8 17 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 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 19 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 20 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 20 2 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 23 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
22 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4S,5S,9S,10S,13R)-5-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carboxylic acid
4.2 InChl
InChI=1S/C20H30O3/c1-18(12-21)7-3-8-19(2)15(18)6-9-20-10-13(4-5-16(19)20)14(11-20)17(22)23/h11,13,15-16,21H,3-10,12H2,1-2H3,(H,22,23)/t13-,15-,16+,18-,19-,20+/m1/s1
4.3 InChlKey
WUENWZUJMIZJPA-UBTCDGAASA-N
4.4 Canonical SMILES
CC1(CCCC2(C1CCC34C2CCC(C3)C(=C4)C(=O)O)C)CO
4.5 lsomeric SMILES
C[C@@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C4)C(=O)O)C)CO
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 |
| 土荆皮 |
Pseudolaricis Cortex |
- |
7. 相关靶点
8. 相关疾病
