3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
-4.8131 2.4362 -0.1757 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0466 -0.2629 0.3070 N 0 0 3 0 0 0 0 0 0 0 0 0
4.5064 -3.2156 -0.2850 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7101 4.9648 0.2215 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7591 -0.8289 0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7699 0.1409 -0.8824 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0680 -1.2076 1.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1768 -1.0100 -1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2125 -1.9487 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6604 -0.0707 1.6059 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4231 1.5764 -1.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7948 -1.7674 1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9035 -1.5698 -1.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1296 -2.5387 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3011 -1.8479 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3866 -0.3979 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3770 0.3609 -1.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4802 0.2339 1.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4609 1.7513 -1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5642 1.6244 1.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5544 2.3832 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5169 -2.6137 -0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6403 3.8077 0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8466 0.0947 -0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6388 -0.5379 -1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4771 -1.0869 2.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6492 -0.7213 -1.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7887 -1.0254 2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0686 0.6109 2.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6593 0.3722 1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9649 1.8798 -2.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3509 1.7076 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2677 -2.0579 2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4601 -1.7017 -2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1327 -3.6258 -0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3046 -0.1161 -2.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4890 -0.3430 2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4520 2.3292 -2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6365 2.1025 2.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5857 3.3427 -0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 40 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 10 1 0 0 0 0
3 22 3 0 0 0 0
4 23 3 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 11 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 12 1 0 0 0 0
7 26 1 0 0 0 0
8 13 2 0 0 0 0
8 27 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 2 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 22 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 36 1 0 0 0 0
18 20 2 0 0 0 0
18 37 1 0 0 0 0
19 21 2 0 0 0 0
19 38 1 0 0 0 0
20 21 1 0 0 0 0
20 39 1 0 0 0 0
21 23 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(E)-1-cyano-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethenyl]benzonitrile
4.2 InChl
InChI=1S/C19H17N3O/c1-22(10-11-23)19-8-4-15(5-9-19)12-18(14-21)17-6-2-16(13-20)3-7-17/h2-9,12,23H,10-11H2,1H3/b18-12-
4.3 InChlKey
DIAVZHWDYXQAFC-PDGQHHTCSA-N
4.4 Canonical SMILES
CN(CCO)C1=CC=C(C=C1)C=C(C#N)C2=CC=C(C=C2)C#N
4.5 lsomeric SMILES
CN(CCO)C1=CC=C(C=C1)/C=C(/C#N)\C2=CC=C(C=C2)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
