3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 55 0 1 0 0 0 0 0999 V2000
-2.1867 0.8509 -2.9287 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.5434 -2.1750 -0.9357 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7719 0.0327 -0.0635 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4074 -0.7913 0.2452 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9243 2.0718 0.8802 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5758 -0.9013 -0.4449 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3124 -1.5858 -1.3392 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5948 -1.3445 -1.0754 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9903 0.5873 1.4318 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0642 -0.0611 0.5711 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9772 -0.8767 1.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0946 -0.6629 -0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3643 -1.0681 2.4687 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3441 -1.6312 1.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0672 -1.1176 -0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1640 1.3530 -0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5931 -1.0603 -0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8703 1.7915 -1.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1273 -1.2053 -1.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0804 -0.8620 0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1943 -0.9535 -0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2933 3.0487 -1.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5209 -1.1519 -1.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4739 -0.8086 0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3627 3.2888 0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0314 3.8180 -0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3667 -0.2034 0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6534 -0.4983 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7194 0.0785 0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3956 0.9132 1.7663 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0548 1.1243 2.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3990 0.9532 0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5368 -1.8635 1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3201 -0.3775 2.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1934 -0.0161 -1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8016 -1.6481 -0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3018 -1.7420 3.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7351 -0.1051 2.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0607 -2.6551 1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3422 -1.6841 1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0642 -1.2000 -0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3768 -1.3866 -2.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4680 -0.7638 1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0415 3.4425 -2.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0539 -1.2643 -2.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9511 -0.6994 1.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1785 3.8486 1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5818 4.8005 -0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7516 -0.1095 0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1781 1.3906 2.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7915 1.7724 2.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 15 2 0 0 0 0
3 10 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
4 41 1 0 0 0 0
5 16 1 0 0 0 0
5 25 2 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
6 27 1 0 0 0 0
7 8 2 0 0 0 0
8 28 1 0 0 0 0
9 27 1 0 0 0 0
9 31 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 42 1 0 0 0 0
20 24 2 0 0 0 0
20 43 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 26 2 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 49 1 0 0 0 0
30 31 1 0 0 0 0
30 50 1 0 0 0 0
31 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(3-chloropyridin-2-yl)-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
4.2 InChl
InChI=1S/C22H20ClN7O/c23-18-5-2-12-25-20(18)29(17-4-1-11-24-14-17)22(31)15-7-9-16(10-8-15)30-21-19(27-28-30)6-3-13-26-21/h2-3,5-10,12-13,17,24H,1,4,11,14H2/t17-/m1/s1
4.3 InChlKey
FDTXHWQFIXYHCL-QGZVFWFLSA-N
4.4 Canonical SMILES
C1CC(CNC1)N(C2=C(C=CC=N2)Cl)C(=O)C3=CC=C(C=C3)N4C5=C(C=CC=N5)N=N4
4.5 lsomeric SMILES
C1C[C@H](CNC1)N(C2=C(C=CC=N2)Cl)C(=O)C3=CC=C(C=C3)N4C5=C(C=CC=N5)N=N4
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
