3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 42 0 0 0 0 0 0 0999 V2000
-0.0426 1.7772 -0.0081 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1577 -4.3361 0.5693 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8406 -4.5583 -0.4907 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0677 -0.3058 -0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0544 -0.2698 0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0226 0.4132 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2410 0.4145 -1.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1943 0.4748 1.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0591 -1.6934 -0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0748 -1.6644 0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0180 -2.3763 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3373 0.6759 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2946 0.7792 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8544 1.8637 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7897 1.9828 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0386 -3.8305 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3268 3.1418 -0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9550 2.0571 1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8920 2.2142 -1.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2329 3.2404 0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8963 1.2878 -1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6691 -0.2253 -1.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8227 1.3497 1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6370 -0.1427 1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8871 -2.2418 -1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9273 -2.1709 0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7642 -0.2154 0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7423 -0.0960 -0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9360 2.1117 -0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7686 3.0276 -1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1639 3.8077 -0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6909 3.6585 0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2858 1.1030 1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6107 2.6877 2.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8219 2.5338 0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2745 1.2708 -1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5303 2.8151 -1.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7281 2.7390 -0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2531 3.1351 0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9304 3.6299 1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1102 4.0066 -0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1622 -5.3171 0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 29 1 0 0 0 0
2 16 1 0 0 0 0
2 42 1 0 0 0 0
3 16 2 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 2 0 0 0 0
7 12 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 13 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 11 2 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
11 16 1 0 0 0 0
12 14 2 0 0 0 0
12 27 1 0 0 0 0
13 15 2 0 0 0 0
13 28 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxy-3,5-bis(3-methylbut-2-enyl)benzoic acid
4.2 InChl
InChI=1S/C17H22O3/c1-11(2)5-7-13-9-15(17(19)20)10-14(16(13)18)8-6-12(3)4/h5-6,9-10,18H,7-8H2,1-4H3,(H,19,20)
4.3 InChlKey
LSVOBJIOONAGLU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C(=O)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 |
| 见血清 |
Nervate Twayblade |
Liparis nervosa |
| 女贞子 |
fruit of Glossy privet |
Fructus Ligustri lucidi |
| 生姜 |
Fresh Ginger |
Rhizoma Zingiberis Recens |
7. 相关靶点
8. 相关疾病
