3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 0 0 0 0 0 0999 V2000
1.0413 -2.3843 -0.6751 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0955 -1.4759 -1.8400 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9371 2.5402 -1.9718 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2211 -3.0622 1.7489 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3720 -3.0816 0.4122 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6019 1.7688 -0.8205 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3040 2.4732 0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7147 2.9417 -0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0526 3.2857 1.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2300 0.4760 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0543 0.9875 0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2640 2.7352 -0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9938 3.2101 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2991 -0.3630 -0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6875 0.4387 -0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2583 2.8009 0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8264 0.1514 1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1960 0.1999 1.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9558 -1.5579 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4563 -0.9340 -0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4829 -1.0434 1.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9650 -1.1729 1.7063 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5478 -1.8982 1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5952 -1.7398 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5396 -3.3747 -1.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1479 -1.9213 -2.6935 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6492 2.0109 -0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5563 1.6290 -1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7344 2.8342 -0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0758 2.6597 1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0583 3.8639 -0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7864 3.1034 0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6567 2.9544 2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3396 4.3375 1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2882 3.5066 -0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8393 -0.1076 -1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5823 1.0611 -1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5856 2.5357 1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5541 0.8114 1.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4811 0.6326 2.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9471 -1.3024 2.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0759 -1.7888 2.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5310 -3.5099 1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5139 -3.4756 1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2509 -4.0352 -1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0160 -2.9011 -2.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6948 -3.9735 -1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7359 -2.7044 -2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7952 -1.0839 -2.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7005 -2.3353 -3.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 25 1 0 0 0 0
2 20 1 0 0 0 0
2 26 1 0 0 0 0
3 12 2 0 0 0 0
4 23 1 0 0 0 0
4 43 1 0 0 0 0
5 24 1 0 0 0 0
5 44 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 13 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 14 2 0 0 0 0
10 17 1 0 0 0 0
11 15 2 0 0 0 0
11 18 1 0 0 0 0
12 16 1 0 0 0 0
13 16 2 0 0 0 0
13 35 1 0 0 0 0
14 19 1 0 0 0 0
14 36 1 0 0 0 0
15 20 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
17 21 2 0 0 0 0
17 39 1 0 0 0 0
18 22 2 0 0 0 0
18 40 1 0 0 0 0
19 23 2 0 0 0 0
20 24 2 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
4.2 InChl
InChI=1S/C21H24O5/c1-25-20-13-15(8-11-18(20)23)5-3-4-6-17(22)10-7-16-9-12-19(24)21(14-16)26-2/h4,6,8-9,11-14,23-24H,3,5,7,10H2,1-2H3/b6-4+
4.3 InChlKey
FWDXZNKYDTXGOT-GQCTYLIASA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)CCC=CC(=O)CCC2=CC(=C(C=C2)O)OC)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)CC/C=C/C(=O)CCC2=CC(=C(C=C2)O)OC)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 |
| 豆蔻 |
Round Cardamon Fruit |
Fructus Amomi Rotundus |
| 干姜 |
Dried Ginger |
Rhizoma Zingiberis |
| 女贞子 |
fruit of Glossy privet |
Fructus Ligustri lucidi |
| 生姜 |
Fresh Ginger |
Rhizoma Zingiberis Recens |
7. 相关靶点
8. 相关疾病
