3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
-1.1593 -0.9450 -0.0591 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7288 0.5986 -0.0043 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9198 0.6273 0.1365 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0694 -2.8860 -0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2977 -2.4024 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0462 -1.8104 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1762 -0.5670 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2955 -0.1187 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2729 1.1826 -0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5016 -0.5594 0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1334 0.6070 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4007 2.0027 -0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6295 0.2605 0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5789 1.5416 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8640 0.6357 -1.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7835 0.5886 1.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2458 0.6448 -1.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1691 0.5995 1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3216 -3.8785 -0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0718 -2.9397 -1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4795 -2.7343 1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0909 -2.7781 -0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3825 -2.0094 0.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8971 -1.7914 -0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3832 1.5681 -1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5767 -1.5474 1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3638 2.9979 -0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5466 -0.0973 1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4573 2.1797 0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3804 0.6522 -2.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2362 0.5672 2.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8670 0.6672 -1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7294 0.5860 2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 7 2 0 0 0 0
2 11 1 0 0 0 0
3 17 2 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 12 1 0 0 0 0
9 25 1 0 0 0 0
10 13 2 0 0 0 0
10 26 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 14 2 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 17 1 0 0 0 0
15 30 1 0 0 0 0
16 18 2 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-phenyl-N-pyridin-4-ylpyrrolidin-2-imine
4.2 InChl
InChI=1S/C15H15N3/c1-2-5-14(6-3-1)18-12-4-7-15(18)17-13-8-10-16-11-9-13/h1-3,5-6,8-11H,4,7,12H2
4.3 InChlKey
FCTBMRNUOZWFTC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(=NC2=CC=NC=C2)N(C1)C3=CC=CC=C3
4.5 lsomeric SMILES
-
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
