3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 1 0 0 0 0 0999 V2000
0.1466 -0.3637 1.5715 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4490 -0.2167 0.2538 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9061 0.1469 -1.2984 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9453 1.2356 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1765 -0.1222 0.1533 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9144 -1.3244 -0.5187 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4215 1.0804 0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3802 -1.4076 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1328 -0.1009 -0.2820 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9091 1.6880 -1.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3300 2.3822 0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2469 -2.6848 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2533 -0.0386 -0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3338 -0.1204 0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7059 -0.0241 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8533 -0.1297 0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9109 -1.1814 -1.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4881 0.9849 1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9852 1.9967 0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4493 -1.7085 0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8971 -2.2054 -0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2471 0.0787 -1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1030 1.9628 -1.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2721 0.9179 -2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5364 2.5749 -1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3461 2.1552 1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7079 2.5830 0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8903 3.3140 0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7708 -2.7150 -0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8092 -3.4901 -0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1991 -2.9095 0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3929 0.0767 -1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0497 -0.4588 1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3707 -0.3802 1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2598 -0.2446 1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6395 -0.7493 0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2410 0.8700 1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5406 -0.6016 1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 33 1 0 0 0 0
2 9 1 0 0 0 0
2 34 1 0 0 0 0
3 15 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 9 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
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 2 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-4-[(1S,4S,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one
4.2 InChl
InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-6,9,11,15-16H,7-8H2,1-4H3/b6-5+/t9-,11+,13-/m1/s1
4.3 InChlKey
CWLKAPCFJXJCEO-SGEPYOGPSA-N
4.4 Canonical SMILES
CC1CC(CC(C1(C=CC(=O)C)O)(C)C)O
4.5 lsomeric SMILES
C[C@@H]1C[C@@H](CC([C@]1(/C=C/C(=O)C)O)(C)C)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 |
| 野菊花 |
Wild Chrysanthemum Flower |
Flos Chrysanthemi Indici |
7. 相关靶点
8. 相关疾病
