3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 1 0 0 0 0 0999 V2000
-0.2066 0.5897 1.9765 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3678 -1.0607 -1.7617 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3556 0.1480 -1.7933 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2764 1.2448 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2183 0.1969 0.6639 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9076 0.7424 -1.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8040 -1.2150 0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4030 1.4781 1.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6378 2.6308 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4542 -0.6630 -1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0294 0.1777 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8325 -1.5950 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1612 -2.2120 1.6387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2520 -0.0579 0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4428 -0.0649 -0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7765 -0.3402 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7375 1.3996 -1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1887 0.7473 -1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0055 1.9196 2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9167 0.5525 1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1617 2.1679 0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3949 3.3476 -0.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1314 2.5957 -0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1859 3.0487 0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9091 0.3077 -1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2333 -2.6026 -0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6269 1.4644 1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2238 -1.8676 2.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 -3.1897 1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8902 -2.3696 1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4302 -0.2357 1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3271 -1.0611 -0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3399 0.5932 0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6569 -0.7687 1.0566 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 10 2 0 0 0 0
3 15 2 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 11 1 0 0 0 0
6 10 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 12 1 0 0 0 0
11 14 2 0 0 0 0
11 25 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
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S)-4-hydroxy-3,5,5-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one
4.2 InChl
InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+/t13-/m1/s1
4.3 InChlKey
JJRYPZMXNLLZFH-URWSZGRFSA-N
4.4 Canonical SMILES
CC1=CC(=O)CC(C1(C=CC(=O)C)O)(C)C
4.5 lsomeric SMILES
CC1=CC(=O)CC([C@]1(/C=C/C(=O)C)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 |
| 葛花 |
flower bud of lobed kudzuvine |
flos puerariae lobatae |
| 石见穿 |
Salviae Chinensis Herba |
- |
| 紫苏叶 |
Common Perilla Leaf Equivalent plant: Perilla frut |
Perilla frutescens var. arguta |
7. 相关靶点
8. 相关疾病
