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
-1.9172 -0.9502 -1.4397 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4524 -2.1148 -0.0040 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9516 -1.8531 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3075 -0.8581 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1450 -3.2303 0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7715 -0.3967 -1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5954 -0.2143 1.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6954 -0.8059 -0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8602 1.4239 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5561 0.7562 -1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3799 0.9387 1.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1326 0.4114 0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2422 1.1139 0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6982 2.6571 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5837 2.3389 1.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2435 0.7835 -0.8621 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3299 -2.4811 -1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9043 -1.5510 1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5533 -2.7700 0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2512 -2.9825 1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5693 -4.1601 0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1462 -3.4292 0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5403 -0.9071 -2.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2303 -0.5763 2.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9226 1.1257 -2.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6082 1.4514 2.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5011 0.7066 1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4116 2.6284 -0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0621 3.5404 -0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2828 2.7619 0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6647 3.2122 0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5394 2.2007 1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8262 2.5639 1.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1024 1.4403 -1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2621 0.9298 -0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1941 -0.2546 -1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 17 1 0 0 0 0
3 8 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 10 1 0 0 0 0
6 23 1 0 0 0 0
7 11 2 0 0 0 0
7 24 1 0 0 0 0
8 12 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
12 13 2 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6S)-2-methyl-6-(4-methylphenyl)hept-2-en-4-one
4.2 InChl
InChI=1S/C15H20O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5-9,13H,10H2,1-4H3/t13-/m0/s1
4.3 InChlKey
NAAJVHHFAXWBOK-ZDUSSCGKSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C(C)CC(=O)C=C(C)C
4.5 lsomeric SMILES
CC1=CC=C(C=C1)[C@@H](C)CC(=O)C=C(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 |
| 罗汉果 |
Grosvenor Momordica Fruit |
Fructus Momordicae |
| 郁金 |
Tuber - root of Common Turmeric |
Radix Curcumae |
7. 相关靶点
8. 相关疾病
