3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
1.1908 -0.4590 1.8558 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9667 -1.4434 0.3525 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6845 1.1126 -0.4702 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8867 -1.1711 -0.2285 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9132 -0.9344 -2.4127 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2549 -1.4520 0.1467 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1170 -0.2120 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8091 -2.6154 -0.6731 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1418 -0.0277 0.9602 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8621 0.7106 -0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9495 -0.6892 0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9366 1.1149 0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6571 1.8531 -1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4184 -0.4555 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6943 2.0553 -0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7659 0.2839 0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3705 -0.0062 0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7126 -0.7269 0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1105 1.5632 0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0354 -0.4516 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4331 1.8384 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3956 0.8311 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6936 -0.7189 -1.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2325 -1.7695 1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8406 -2.3721 -1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8268 -2.8717 -0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1821 -3.5061 -0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6401 -1.3008 -1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3399 -0.7552 1.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0727 0.5710 -1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7447 1.2720 1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4713 2.5837 -1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3138 2.9445 -0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1544 0.1853 1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4382 -1.7286 0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3698 2.3568 0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7001 2.8421 -0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8251 -1.0767 0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7465 2.0479 -0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 20 1 0 0 0 0
2 38 1 0 0 0 0
3 22 1 0 0 0 0
3 39 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 28 1 0 0 0 0
5 23 3 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
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
10 13 2 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
12 15 2 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
14 17 2 0 0 0 0
14 23 1 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
16 19 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
4. 国际命名与标识
4.1 IUPAC Name
(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
4.2 InChl
InChI=1S/C18H16N2O3/c1-12(14-5-3-2-4-6-14)20-18(23)15(11-19)9-13-7-8-16(21)17(22)10-13/h2-10,12,21-22H,1H3,(H,20,23)/b15-9+/t12-/m0/s1
4.3 InChlKey
UMGQVUWXNOJOSJ-DGGAMASNSA-N
4.4 Canonical SMILES
CC(C1=CC=CC=C1)NC(=O)C(=CC2=CC(=C(C=C2)O)O)C#N
4.5 lsomeric SMILES
C[C@@H](C1=CC=CC=C1)NC(=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
