3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 0 0 0 0 0 0999 V2000
-4.8584 0.7663 -0.3432 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6989 0.1072 0.0818 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4553 -1.8285 0.1677 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0628 0.3722 -0.1249 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7026 2.8765 -0.1860 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3342 -0.2186 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7462 -0.0121 -0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4814 0.5760 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4671 -1.6085 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8713 -1.3985 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7318 -2.1966 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0470 0.2817 0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1523 -0.2343 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8793 1.4603 0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3776 0.3155 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9047 -0.6584 0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5417 -0.6113 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0898 0.2834 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5564 1.7275 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3933 1.6580 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6240 -2.2854 0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8349 -1.8982 -0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8296 -3.2766 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0518 1.3844 -0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6135 -0.3156 -0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8269 -0.3264 1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0928 -1.3121 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8061 1.1248 1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3194 2.0740 1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1304 2.1071 -0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8998 -1.2279 1.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9678 -1.3507 -0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0303 -0.2696 0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0977 0.8733 -0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0310 0.9941 0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 17 2 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 24 1 0 0 0 0
5 19 3 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
8 20 1 0 0 0 0
9 11 2 0 0 0 0
9 21 1 0 0 0 0
10 11 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
12 14 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 15 2 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
16 18 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (E)-2-cyano-3-(3-ethoxyanilino)prop-2-enoate
4.2 InChl
InChI=1S/C14H16N2O3/c1-3-18-13-7-5-6-12(8-13)16-10-11(9-15)14(17)19-4-2/h5-8,10,16H,3-4H2,1-2H3/b11-10+
4.3 InChlKey
WQWZWFBTQHDMFZ-ZHACJKMWSA-N
4.4 Canonical SMILES
CCOC1=CC=CC(=C1)NC=C(C#N)C(=O)OCC
4.5 lsomeric SMILES
CCOC1=CC=CC(=C1)N/C=C(\C#N)/C(=O)OCC
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
