3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 0 0 0 0 0 0999 V2000
0.3305 1.7508 -1.5885 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7457 0.5978 -0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4153 1.5488 0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5797 0.5960 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1552 2.1585 0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0005 -0.0195 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3349 0.0532 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3531 1.2974 -0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9442 2.0136 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8127 1.4232 0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9122 0.7846 0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2190 -1.3793 -0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8315 -0.4559 -1.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7662 -0.7841 1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0722 0.2143 0.8805 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3789 -1.9498 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7575 -1.8378 -1.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6921 -2.1661 0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3054 -1.1529 0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1878 -2.6928 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9648 1.6248 -1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4597 0.0660 -1.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2788 1.7855 0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6275 2.0283 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3021 -0.4343 0.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8738 1.1082 1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9772 1.7112 1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3285 3.2287 1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0214 2.4308 -0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7140 1.0066 1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7383 1.8498 0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5024 -2.0083 -0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4984 0.1994 -1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1583 -0.3835 2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7933 0.8347 1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5603 -3.0145 -0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3658 -2.2480 -2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0266 -2.8320 1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2083 -1.5970 1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1303 -3.7689 -0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 4 1 0 0 0 0
2 6 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 7 1 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 8 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 9 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 11 2 0 0 0 0
6 12 1 0 0 0 0
7 13 2 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
9 10 2 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
12 16 2 0 0 0 0
12 32 1 0 0 0 0
13 17 1 0 0 0 0
13 33 1 0 0 0 0
14 18 2 0 0 0 0
14 34 1 0 0 0 0
15 19 2 0 0 0 0
15 35 1 0 0 0 0
16 19 1 0 0 0 0
16 36 1 0 0 0 0
17 20 2 0 0 0 0
17 37 1 0 0 0 0
18 20 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1,7-diphenylhept-4-en-3-one
4.2 InChl
InChI=1S/C19H20O/c20-19(16-15-18-11-5-2-6-12-18)14-8-7-13-17-9-3-1-4-10-17/h1-6,8-12,14H,7,13,15-16H2/b14-8+
4.3 InChlKey
UDNMYDZHPMNIEQ-RIYZIHGNSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCC=CC(=O)CCC2=CC=CC=C2
4.5 lsomeric SMILES
C1=CC=C(C=C1)CC/C=C/C(=O)CCC2=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 |
| 高良姜 |
Alpiniae Officirum Rhizome |
- |
7. 相关靶点
8. 相关疾病
