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
-5.2606 -2.8926 -0.1985 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2746 3.1414 -0.4780 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0343 0.1234 -0.4215 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4818 -2.5077 0.2838 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1115 1.8123 0.8320 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2124 2.3622 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2751 2.6703 0.8142 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7602 0.9567 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0673 -0.0614 -0.9456 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9467 0.7092 0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5739 -1.3605 -0.9079 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4532 -0.5899 0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7667 -1.6249 -0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0687 2.1265 0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4125 0.2375 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1019 1.0677 0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3146 1.2126 -0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7142 0.6473 -0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1211 -1.0704 0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7530 -0.2763 -0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1597 -1.9939 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4757 -1.5969 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4846 -3.0927 0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0441 3.0781 -0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6911 2.5198 -1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9457 3.7134 0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7882 2.5334 1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1390 0.1329 -1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4863 1.5091 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1852 0.9420 1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0350 -2.1624 -1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3838 -0.7250 0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8299 0.2141 0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5476 2.1017 -0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9397 1.6749 -0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1114 -1.4295 0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9298 -3.0208 0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3105 -2.5421 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3773 -2.8618 1.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7295 -4.1574 0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6213 -0.6424 -0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1027 -3.3674 0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 23 1 0 0 0 0
2 14 2 0 0 0 0
3 20 1 0 0 0 0
3 41 1 0 0 0 0
4 22 1 0 0 0 0
4 42 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 30 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 28 1 0 0 0 0
10 12 2 0 0 0 0
10 29 1 0 0 0 0
11 13 2 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
15 19 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 20 1 0 0 0 0
18 35 1 0 0 0 0
19 21 2 0 0 0 0
19 36 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
4.2 InChl
InChI=1S/C18H19NO4/c1-23-15-6-2-13(3-7-15)10-11-19-18(22)9-5-14-4-8-16(20)17(21)12-14/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+
4.3 InChlKey
JRKPLTBLTYEYJJ-WEVVVXLNSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CCNC(=O)C=CC2=CC(=C(C=C2)O)O
4.5 lsomeric SMILES
COC1=CC=C(C=C1)CCNC(=O)/C=C/C2=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 |
| 云南菟丝子 |
Yunnan Dodder |
Cuscuta reflexa |
7. 相关靶点
8. 相关疾病
