3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
2.2945 -1.9562 0.2520 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0780 -1.6423 -1.0070 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9658 -0.1652 0.8871 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1514 -0.7101 0.3542 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7646 0.2883 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7226 -0.5099 -0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5244 -0.4046 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7493 -1.5879 -0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1653 1.5215 0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0666 -0.1347 -0.6684 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5064 1.9097 0.5193 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4407 1.0928 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2439 0.0082 0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2971 -0.0996 1.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4145 0.2332 0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1587 -0.8608 0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4752 -0.6567 0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3888 1.4316 -0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5103 -0.3481 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4238 1.7403 -1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4846 0.8504 -1.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5223 -2.4034 -1.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0892 -2.3994 -0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4508 2.1711 1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7948 -0.7700 -1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8212 2.8599 0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6770 -0.7203 2.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9401 0.8217 1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4772 1.4140 -0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2071 0.9848 1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5058 -1.5943 0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5667 2.1319 -0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8838 0.7410 1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3360 -1.0411 -0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4037 2.6732 -1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2903 1.0907 -1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
2 22 1 0 0 0 0
3 4 1 0 0 0 0
3 16 1 0 0 0 0
3 33 1 0 0 0 0
4 13 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 2 0 0 0 0
6 10 2 0 0 0 0
7 8 2 0 0 0 0
7 13 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
11 12 2 0 0 0 0
11 26 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
17 19 1 0 0 0 0
17 31 1 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
19 21 2 0 0 0 0
19 34 1 0 0 0 0
20 21 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(E)-1H-indol-3-ylmethylideneamino]-2-phenylacetamide
4.2 InChl
InChI=1S/C17H15N3O/c21-17(10-13-6-2-1-3-7-13)20-19-12-14-11-18-16-9-5-4-8-15(14)16/h1-9,11-12,18H,10H2,(H,20,21)/b19-12+
4.3 InChlKey
VDNPCDIEIGAGRI-XDHOZWIPSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CC(=O)NN=CC2=CNC3=CC=CC=C32
4.5 lsomeric SMILES
C1=CC=C(C=C1)CC(=O)N/N=C/C2=CNC3=CC=CC=C32
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
