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
0.1887 -1.9810 1.8453 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9637 3.0429 0.2789 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0798 1.4194 -0.5011 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0930 -2.0292 -0.2798 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3287 -0.6421 -2.4880 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4139 -1.5794 0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7713 -0.6215 -0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3566 -2.6230 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8424 0.3794 -0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4788 1.6034 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1735 0.0596 -0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0944 -1.7516 0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4695 2.5293 0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1642 0.9853 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8123 2.2202 0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1439 -1.1284 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4445 -0.2584 0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1526 -0.8594 0.8992 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5918 1.1195 0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4925 -1.0801 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8166 1.6896 0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7172 -0.5101 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8793 0.8747 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2479 -0.8592 -1.3508 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0678 -0.9943 1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3205 -2.1040 0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0950 -1.2017 -1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8752 -0.0795 -1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1979 -3.2924 0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6937 -3.2308 -0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9661 -1.8137 -1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4360 1.8525 0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4577 -0.9002 -0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1956 3.4907 0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2098 0.7445 -0.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5836 2.9409 0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0679 -1.0745 1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7672 1.7600 0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3791 -2.1604 0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5368 -1.1566 -0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8722 3.2615 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6940 0.7052 -0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 21 1 0 0 0 0
2 41 1 0 0 0 0
3 23 1 0 0 0 0
3 42 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
4 31 1 0 0 0 0
5 24 3 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
11 14 2 0 0 0 0
11 33 1 0 0 0 0
12 16 1 0 0 0 0
13 15 2 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
16 18 2 0 0 0 0
16 24 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 37 1 0 0 0 0
19 21 1 0 0 0 0
19 38 1 0 0 0 0
20 22 2 0 0 0 0
20 39 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
4.2 InChl
InChI=1S/C19H18N2O3/c20-13-16(11-15-8-9-17(22)18(23)12-15)19(24)21-10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,22-23H,4,7,10H2,(H,21,24)/b16-11+
4.3 InChlKey
GSQOBTOAOGXIFL-LFIBNONCSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCCNC(=O)C(=CC2=CC(=C(C=C2)O)O)C#N
4.5 lsomeric SMILES
C1=CC=C(C=C1)CCCNC(=O)/C(=C/C2=CC(=C(C=C2)O)O)/C#N
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
7. 相关靶点
8. 相关疾病
