3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
-1.9782 -1.0485 -0.0839 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0298 0.1888 -0.0282 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0922 1.3080 -0.0802 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0623 2.5864 -0.0233 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9962 1.4648 0.0284 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1506 3.6519 -0.0734 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5029 3.6575 0.1727 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3423 -3.5898 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9839 -3.4448 -0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1132 -2.2780 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1844 -2.2826 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3115 -1.1213 0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3254 0.1902 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5861 1.4107 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3984 2.4575 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9876 0.4660 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2387 0.7080 -0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7234 -0.7696 0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2217 -0.2814 -0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7063 -1.7590 0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9555 -1.5149 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9146 -4.3896 -0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2070 -3.8754 1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1318 -3.2779 -1.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4148 -4.3752 -0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0689 -2.3744 0.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3450 -2.0609 -1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8814 -2.5103 0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2724 -2.1790 -0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8940 -0.2074 0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2048 -1.2501 1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3522 2.4079 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6356 4.5213 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4592 1.6648 -0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7822 -0.9880 1.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1946 -0.0912 -0.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5028 -2.7162 1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7215 -2.2844 0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9064 4.4927 -0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6512 3.7502 1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 13 2 0 0 0 0
2 14 1 0 0 0 0
3 13 1 0 0 0 0
3 15 2 0 0 0 0
4 14 2 0 0 0 0
4 15 1 0 0 0 0
5 14 1 0 0 0 0
5 16 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 33 1 0 0 0 0
7 39 1 0 0 0 0
7 40 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 22 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
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 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 34 1 0 0 0 0
18 20 2 0 0 0 0
18 35 1 0 0 0 0
19 21 2 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-hydrazinyl-N-phenyl-6-piperidin-1-yl-1,3,5-triazin-2-amine
4.2 InChl
InChI=1S/C14H19N7/c15-20-13-17-12(16-11-7-3-1-4-8-11)18-14(19-13)21-9-5-2-6-10-21/h1,3-4,7-8H,2,5-6,9-10,15H2,(H2,16,17,18,19,20)
4.3 InChlKey
MNEUHRLPCBNVQP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(CC1)C2=NC(=NC(=N2)NN)NC3=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
