3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
-5.0170 2.3271 -0.1189 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4189 -3.9064 -0.2192 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3590 -2.4427 0.4521 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4955 3.1919 -0.3894 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7512 -1.1357 -0.0837 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5434 1.5646 0.8978 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7312 1.7136 -0.2114 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8531 2.1748 0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9158 0.2138 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4567 -0.4242 0.9032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5435 -0.5326 -1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6254 -1.8087 0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7121 -1.9173 -1.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2530 -2.5553 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4731 2.1315 0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1621 0.9470 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7543 1.2922 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8902 1.6898 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1645 -0.4125 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3632 1.6032 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3682 -1.1158 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5695 -0.4596 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5670 0.8998 -0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0897 -3.0387 0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2854 2.0361 -1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7446 3.2657 0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2946 1.9384 1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4254 0.6777 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7641 0.1396 1.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1198 -0.0499 -2.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0506 -2.2937 1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4201 -2.4936 -2.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8824 3.2902 -0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6800 0.3856 0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9210 2.6239 -0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2165 -0.9043 0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3803 2.6626 -0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4956 1.4234 -0.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8049 -4.1781 0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4750 -0.5215 -0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2724 -4.0929 0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4440 -3.0191 -0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6090 -2.5995 1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 33 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 24 1 0 0 0 0
4 15 2 0 0 0 0
5 22 1 0 0 0 0
5 40 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
11 13 2 0 0 0 0
11 30 1 0 0 0 0
12 14 2 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 32 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 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
4.2 InChl
InChI=1S/C18H19NO5/c1-24-17-10-12(2-8-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,16,20-22H,11H2,1H3,(H,19,23)/b9-3+
4.3 InChlKey
VJSCHQMOTSXAKB-YCRREMRBSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C=CC(=O)NCC(C2=CC=C(C=C2)O)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)NCC(C2=CC=C(C=C2)O)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 |
| 马铃薯 |
Potato |
Solanum tuberosum |
| 茄根 |
root of Garden Eggplant |
Radix Solani melongee |
7. 相关靶点
8. 相关疾病
