3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
0.1256 2.6918 -0.6223 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1235 1.3241 0.7821 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2786 1.6236 -0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3576 2.0762 0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7017 0.1808 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9308 -0.8084 -0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8538 -0.1304 0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3217 -2.1422 -0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2448 -1.4642 0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0168 1.7014 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4787 -2.4702 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5088 0.0965 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1402 0.7476 0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3289 0.9649 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3380 -1.2100 0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7661 0.6039 -0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4554 -2.0317 0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8835 -0.2179 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7281 -1.5357 0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1693 2.2645 -0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7847 1.7717 -1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1207 3.1387 0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8452 1.9496 1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1152 0.4812 1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0293 -0.5649 -1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4558 0.6456 0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7255 -2.9253 -1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1454 -1.7197 1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7830 -3.5087 0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9509 -0.0909 0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4767 1.8369 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3661 -1.6454 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9037 1.6286 -0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3347 -3.0595 0.8004 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8746 0.1682 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5980 -2.1759 0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 4 1 0 0 0 0
2 10 1 0 0 0 0
2 24 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
7 9 2 0 0 0 0
7 26 1 0 0 0 0
8 11 2 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 14 2 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
15 32 1 0 0 0 0
16 18 2 0 0 0 0
16 33 1 0 0 0 0
17 19 2 0 0 0 0
17 34 1 0 0 0 0
18 19 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-phenyl-N-(2-phenylethyl)prop-2-enamide
4.2 InChl
InChI=1S/C17H17NO/c19-17(12-11-15-7-3-1-4-8-15)18-14-13-16-9-5-2-6-10-16/h1-12H,13-14H2,(H,18,19)/b12-11+
4.3 InChlKey
BOSUEWCVNFFBGV-VAWYXSNFSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCNC(=O)C=CC2=CC=CC=C2
4.5 lsomeric SMILES
C1=CC=C(C=C1)CCNC(=O)/C=C/C2=CC=CC=C2
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
