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
3.4240 -0.2170 -0.0463 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4239 -0.2168 0.0460 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2142 -1.7890 -0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2139 -1.7890 0.0295 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3946 1.1455 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3949 1.1461 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8860 1.1452 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8860 1.1455 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6807 1.1461 -1.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7140 1.1465 -1.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7136 1.1452 1.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6812 1.1455 1.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7706 -0.4898 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7705 -0.4898 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6775 0.5834 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6776 0.5833 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0433 0.3236 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0433 0.3234 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5489 -2.0024 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5487 -2.0026 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4955 -0.9912 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4953 -0.9915 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2332 1.6937 -0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2480 1.6925 0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2333 1.6935 0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2483 1.6931 -0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1994 1.1437 -2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2581 1.1441 -2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2577 1.1420 2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1998 1.1425 2.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7867 -1.0047 -0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7865 -1.0044 0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3655 1.6224 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3657 1.6224 -0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7547 1.1437 0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7547 1.1434 -0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8497 -3.0448 -0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8494 -3.0450 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5555 -1.2173 0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5553 -1.2177 -0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
1 31 1 0 0 0 0
2 8 1 0 0 0 0
2 14 1 0 0 0 0
2 32 1 0 0 0 0
3 13 1 0 0 0 0
3 19 2 0 0 0 0
4 14 1 0 0 0 0
4 20 2 0 0 0 0
5 7 1 0 0 0 0
5 9 2 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
6 12 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 2 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 2 0 0 0 0
14 16 2 0 0 0 0
15 17 1 0 0 0 0
15 33 1 0 0 0 0
16 18 1 0 0 0 0
16 34 1 0 0 0 0
17 21 2 0 0 0 0
17 35 1 0 0 0 0
18 22 2 0 0 0 0
18 36 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 22 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[4-[(pyridin-2-ylamino)methyl]phenyl]methyl]pyridin-2-amine
4.2 InChl
InChI=1S/C18H18N4/c1-3-11-19-17(5-1)21-13-15-7-9-16(10-8-15)14-22-18-6-2-4-12-20-18/h1-12H,13-14H2,(H,19,21)(H,20,22)
4.3 InChlKey
KBVFRXIGQQRMEF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=NC(=C1)NCC2=CC=C(C=C2)CNC3=CC=CC=N3
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
