3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
-2.8724 -0.0711 -0.7719 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3885 0.1900 1.4580 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2397 -0.0904 0.1577 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8868 0.8126 -0.1973 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2118 1.9287 -0.7010 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3979 1.3258 -1.0707 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1444 -0.6215 -0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1746 1.2969 0.6549 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5343 1.0715 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9194 -1.8833 0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8675 -0.9586 -1.7297 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9270 0.4227 0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0688 2.7606 1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4111 0.1155 -0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0764 0.3010 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9380 -1.2689 0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3500 -0.9526 -0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8250 -2.2775 0.7927 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0689 -2.1016 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1253 0.7400 1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7678 0.8742 -1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8410 -2.4752 0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6269 -1.6991 1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1417 -2.5135 -0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8574 -1.3891 -1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9881 -0.0630 -2.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2842 -1.6708 -2.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9905 0.1575 0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8441 1.4127 -0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6171 0.5277 1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0865 3.3948 0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0306 2.8857 1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7177 3.1377 1.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9965 -1.3468 1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2788 -0.8311 -1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6415 -3.2194 1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7680 -2.9307 0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 15 1 0 0 0 0
2 15 2 0 0 0 0
3 9 1 0 0 0 0
3 14 1 0 0 0 0
3 16 1 0 0 0 0
4 8 1 0 0 0 0
4 15 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 9 2 0 0 0 0
6 14 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 20 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 17 1 0 0 0 0
16 18 2 0 0 0 0
16 34 1 0 0 0 0
17 19 2 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamate
4.2 InChl
InChI=1S/C13H18N4O2/c1-9(14-12(18)19-13(2,3)4)11-16-15-10-7-5-6-8-17(10)11/h5-9H,1-4H3,(H,14,18)/t9-/m1/s1
4.3 InChlKey
YZUAOVCUGSBIPP-SECBINFHSA-N
4.4 Canonical SMILES
CC(C1=NN=C2N1C=CC=C2)NC(=O)OC(C)(C)C
4.5 lsomeric SMILES
C[C@H](C1=NN=C2N1C=CC=C2)NC(=O)OC(C)(C)C
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
