3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
-1.2041 2.1339 0.2793 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6919 0.9884 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4499 0.1035 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9770 0.2025 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1735 0.9143 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5526 -0.0173 -1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5590 -0.2863 1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7402 -0.7439 -1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7467 -1.0130 1.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1096 0.1605 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3372 -1.2418 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2820 0.8028 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0541 0.1200 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7314 0.7618 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5555 0.1200 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1650 -1.2430 0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1619 0.8917 -0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4172 -1.8507 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4141 0.2839 -0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5417 -1.0873 -0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6815 1.5537 1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6746 1.7499 -0.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4602 -0.6485 0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4320 -0.4166 -0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0940 0.3646 -2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1055 -0.1151 2.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1998 -0.9226 -2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2114 -1.4012 1.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0474 -0.9135 -0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2618 -1.8079 -0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3125 1.8802 0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7444 1.8411 0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5022 -0.9517 -0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3225 -1.8722 0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0786 1.9606 -0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5182 -2.9173 0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2899 0.8780 -0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5169 -1.5602 -0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 5 1 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
7 9 2 0 0 0 0
7 26 1 0 0 0 0
8 11 2 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
10 12 2 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
12 15 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 15 2 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
16 18 1 0 0 0 0
16 34 1 0 0 0 0
17 19 2 0 0 0 0
17 35 1 0 0 0 0
18 20 2 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4E,6E)-1,7-diphenylhepta-4,6-dien-3-one
4.2 InChl
InChI=1S/C19H18O/c20-19(16-15-18-11-5-2-6-12-18)14-8-7-13-17-9-3-1-4-10-17/h1-14H,15-16H2/b13-7+,14-8+
4.3 InChlKey
OWMJDOUOHDOUFG-FNCQTZNRSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCC(=O)C=CC=CC2=CC=CC=C2
4.5 lsomeric SMILES
C1=CC=C(C=C1)CCC(=O)/C=C/C=C/C2=CC=CC=C2
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 |
| 草豆蔻 |
Katsumada Galangal |
Alpinia katsumadai |
| 豆蔻 |
Round Cardamon Fruit |
Fructus Amomi Rotundus |
| 黄根姜黄 |
Xanthorrhiza Turmeric |
Curcuma xanthorrhiza |
7. 相关靶点
8. 相关疾病
