3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 1 0 0 0 0 0999 V2000
-0.2601 0.7658 1.8309 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4737 -1.2148 -1.5765 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3021 0.9874 -0.4627 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3147 1.2559 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2235 0.2608 0.5783 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0035 0.6403 -1.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7931 -1.1453 0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3921 1.5709 1.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7023 2.6184 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9821 0.1762 -0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5304 -0.7525 -0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8540 -1.5953 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0971 -2.0564 1.7493 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2348 -0.0101 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4308 -0.0929 -0.7867 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1746 -1.4085 -0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8523 1.2662 -1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3246 0.5785 -2.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9552 2.0911 1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8831 0.6694 1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1751 2.2211 0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4815 3.2997 -0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0291 2.5214 -1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2113 3.1140 0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8198 0.2134 -1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2433 -2.5986 0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6709 1.6346 1.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1138 -1.6259 2.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5814 -3.0374 1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9426 -2.2285 1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4380 -0.0909 1.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1499 0.0113 -1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5391 -2.2669 -0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0597 -1.4388 -1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5357 -1.5168 0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8233 1.8161 -0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 27 1 0 0 0 0
2 11 2 0 0 0 0
3 15 1 0 0 0 0
3 36 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 14 2 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
12 26 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
4.2 InChl
InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13-/m1/s1
4.3 InChlKey
KPQMCAKZRXOZLB-KOIHBYQTSA-N
4.4 Canonical SMILES
CC1=CC(=O)CC(C1(C=CC(C)O)O)(C)C
4.5 lsomeric SMILES
CC1=CC(=O)CC([C@]1(/C=C/[C@@H](C)O)O)(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 |
| 鸡血藤 |
Suberect Spatholobus Stem |
Caulis Millettiae; Caulis spatholobi |
| 路边青 |
Manyflower Glorybower Leaf |
Clerodendron cyrtophyllum |
| 石菖蒲 |
Grassleaf Sweetflag Rhizome |
Rhizoma Acori Talarinowii |
| 野菊花 |
Wild Chrysanthemum Flower |
Flos Chrysanthemi Indici |
| 益母草 |
motherwort |
Herba Leonuri |
7. 相关靶点
8. 相关疾病
