3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 0 0 0 0 0 0999 V2000
-2.7576 -2.4310 -1.1609 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9996 -3.1342 0.3243 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1540 -2.3181 0.8706 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2739 3.4895 -0.6786 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6356 -1.2511 0.2187 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4331 2.1115 0.7913 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6277 2.3002 -0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9918 0.8461 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6957 2.8153 0.7612 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1992 -0.1280 -0.7461 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1125 0.5102 0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5356 -1.4721 -0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4491 -0.8340 0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6606 -1.8251 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3262 2.5141 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2184 1.0372 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8383 1.6092 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0024 1.8564 -0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1075 -0.2636 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4484 1.5839 -0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2585 -1.0392 0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5044 -0.5032 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5993 0.8082 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6751 -2.9399 -0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9709 -3.3422 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5424 2.9063 -0.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1651 2.4425 -1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1528 2.6950 1.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5031 3.8826 0.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3236 0.1426 -1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7314 1.2747 1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3779 1.2839 1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3264 -1.1024 1.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6978 0.7812 0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1004 2.7171 -0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1540 -0.7226 0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5388 2.6043 -0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5637 1.2382 -0.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3716 -3.6816 -0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1739 -3.7195 -0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0392 -3.3783 0.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9534 -2.1452 -0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4015 -0.7171 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9163 -4.3034 0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0361 -3.1863 -0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8151 -3.3673 -0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 24 1 0 0 0 0
2 14 1 0 0 0 0
2 39 1 0 0 0 0
3 21 1 0 0 0 0
3 25 1 0 0 0 0
4 15 2 0 0 0 0
5 22 1 0 0 0 0
5 43 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
11 13 2 0 0 0 0
11 31 1 0 0 0 0
12 14 2 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 18 2 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
19 21 1 0 0 0 0
19 36 1 0 0 0 0
20 23 2 0 0 0 0
20 37 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 38 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]prop-2-enamide
4.2 InChl
InChI=1S/C19H21NO5/c1-24-17-11-13(3-6-15(17)21)5-8-19(23)20-10-9-14-4-7-16(22)18(12-14)25-2/h3-8,11-12,21-22H,9-10H2,1-2H3,(H,20,23)/b8-5+
4.3 InChlKey
GRXBVKANHNUZNL-VMPITWQZSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)CCNC(=O)C=CC2=CC(=C(C=C2)O)OC)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)CCNC(=O)/C=C/C2=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 |
| 菠菜 |
Spinish |
Spinacia oleracea |
| 关木通 |
Manchurian Dutchmanspipe |
Aristolochia manshuriensis |
| 牛膝 |
root of Twotooth Achyranthes |
Radix Achyranthis bidentatae |
| 猪毛菜 |
Common Russianthistle |
Salsola collina |
7. 相关靶点
8. 相关疾病
