3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
-8.5433 0.3606 -0.0443 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2107 1.3151 -0.8708 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0105 1.7712 0.6960 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8199 -0.8759 0.4455 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8803 -0.8825 -0.5167 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9847 -0.3402 0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3003 -0.6845 -0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4704 -0.1531 0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9669 1.1071 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3148 -1.2445 0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3413 1.2802 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6892 -1.0714 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0452 0.1424 -0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2025 0.1910 0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8700 0.1580 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4348 -0.3411 -0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4606 0.5217 -0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7794 1.1465 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2582 -1.1657 -0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1137 0.8019 0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5201 -0.5266 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5923 -1.5103 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5454 0.5696 1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7954 -1.1297 1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4561 0.1116 -1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7036 -1.6134 -1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5699 -1.8238 -0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3041 1.9608 0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9242 -2.2316 0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7351 2.2659 -0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3493 -1.9280 0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5582 -1.3928 -0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2814 1.5739 -0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4712 2.1843 0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5768 -1.9604 -0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8969 -2.5482 -0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9865 -0.4959 0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8830 1.3553 0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9153 -1.8349 0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 37 1 0 0 0 0
2 13 2 0 0 0 0
3 20 1 0 0 0 0
3 38 1 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 27 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 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 14 2 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
13 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 32 1 0 0 0 0
17 33 1 0 0 0 0
18 20 1 0 0 0 0
18 34 1 0 0 0 0
19 22 2 0 0 0 0
19 35 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 36 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-hydroxyphenyl)ethyl]prop-2-enamide
4.2 InChl
InChI=1S/C17H17NO4/c19-14-5-1-12(2-6-14)9-10-18-17(22)8-4-13-3-7-15(20)16(21)11-13/h1-8,11,19-21H,9-10H2,(H,18,22)/b8-4+
4.3 InChlKey
VSHUQLRHTJOKTA-XBXARRHUSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CCNC(=O)C=CC2=CC(=C(C=C2)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1CCNC(=O)/C=C/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 |
| 宁夏枸杞子 |
Barbary Wolfberry Fruit |
Lycium barbarum |
| 亚洲文殊兰 |
Grand Crinum |
Crinum asiaticum |
7. 相关靶点
8. 相关疾病
