3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 0 0 0 0 0 0999 V2000
2.4182 2.5048 -0.1485 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7197 1.1872 2.0763 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1681 -1.5833 -1.2341 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1282 1.9667 -0.4526 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0513 -2.0346 -0.7111 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0181 -0.1382 -1.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6347 -1.6160 -1.9661 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0082 0.2158 -0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3656 0.1377 -1.1561 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5420 0.6139 0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2805 0.4660 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4570 0.9420 1.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3083 -1.9805 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5894 -0.9323 1.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8262 0.8681 1.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6877 -1.9690 1.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6331 -2.4719 0.9147 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0712 0.3055 0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9246 1.2867 0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9376 -1.2158 0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2845 1.0166 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7911 -0.2346 0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9614 2.6653 -1.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1190 0.4809 -1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4340 0.1278 -2.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5165 -2.2445 -2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9220 -1.8138 -2.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6836 -2.3763 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7289 -0.1763 -2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4787 0.6794 0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3460 0.4057 -0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0901 1.2545 2.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9292 -2.3465 2.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0057 -3.2201 1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0169 0.5353 0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3434 -2.1872 1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8484 -0.4583 0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2321 1.4425 2.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0291 1.6021 -0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1442 1.9686 -1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7816 2.5093 -2.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5889 3.6868 -1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 23 1 0 0 0 0
2 15 1 0 0 0 0
2 38 1 0 0 0 0
3 13 2 0 0 0 0
4 21 1 0 0 0 0
4 39 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 28 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
10 12 2 0 0 0 0
10 30 1 0 0 0 0
11 15 2 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
13 17 1 0 0 0 0
14 16 1 0 0 0 0
14 18 2 0 0 0 0
14 20 1 0 0 0 0
16 17 2 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 19 1 0 0 0 0
18 35 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
22 37 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
4.2 InChl
InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5-
4.3 InChlKey
NPNNKDMSXVRADT-UITAMQMPSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C=CC(=O)NCCC2=CC=C(C=C2)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)/C=C\C(=O)NCCC2=CC=C(C=C2)O)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 |
| 白木香 |
Chinese Eaglewood |
Aquilaria sinensis |
| 红海椒 |
Sweet Pepper Equivalent plant: Capsicum frutescens |
Capsicum annuum |
| 胡椒 |
Pepper Fruit |
Fructus Piperis |
| 火麻仁 |
Hemp Seed |
Semen Canbis;Fructus Canbis |
| 蒺藜 |
Puncturevine Caltrop Fruit |
Fructus Tribuli |
| 鸡血藤 |
Suberect Spatholobus Stem |
Caulis Millettiae; Caulis spatholobi |
| 马铃薯 |
Potato |
Solanum tuberosum |
| 茄根 |
root of Garden Eggplant |
Radix Solani melongee |
| 升麻 |
Largetrifoliolious Bugbane Rhizome |
Rhizoma Cimicifugae |
| 台湾芙蓉 |
Taiwan Hibiscus |
Hibiscus taiwanensis |
7. 相关靶点
8. 相关疾病
