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
-4.7597 0.4886 -0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6049 -1.5981 -0.0383 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5210 -1.8009 0.0131 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4528 0.4764 -0.0169 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9234 1.7664 0.0133 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1857 0.0807 0.0096 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8016 1.2258 -0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6136 -1.1921 0.0183 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9417 -1.1617 0.0135 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1813 0.3521 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5916 -0.4069 1.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7783 1.7577 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6020 -0.4100 -1.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7856 0.4977 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0695 0.1918 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5600 -0.3788 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5953 -0.3951 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0539 -0.6726 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2824 1.7392 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3088 -1.1411 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6685 -1.4316 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1148 0.9045 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2250 0.9594 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3321 0.1486 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4092 -1.4837 1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0630 -0.0215 2.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6676 -0.2959 1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4456 2.3212 -0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4398 2.3230 0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8729 1.7360 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0909 -0.0164 -2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4036 -1.4842 -1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6818 -0.3119 -1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3883 2.5316 0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8104 2.6791 0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3768 -1.9760 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9881 -2.4701 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7663 1.7723 -0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1172 2.0349 -0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3728 0.4350 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 18 1 0 0 0 0
2 16 2 0 0 0 0
3 18 2 0 0 0 0
4 5 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 19 1 0 0 0 0
5 34 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 23 1 0 0 0 0
7 15 2 0 0 0 0
7 22 1 0 0 0 0
8 9 2 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 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 16 1 0 0 0 0
14 19 2 0 0 0 0
15 20 1 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
17 22 2 0 0 0 0
19 35 1 0 0 0 0
20 21 2 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
23 24 2 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]pyridine-3-carboxylate
4.2 InChl
InChI=1S/C15H16N6O3/c1-15(2,3)24-14(23)10-4-5-12(16-8-10)21-13(22)11(9-18-21)20-7-6-17-19-20/h4-9,18H,1-3H3
4.3 InChlKey
HWQQDVNGHZIALS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)C1=CN=C(C=C1)N2C(=O)C(=CN2)N3C=CN=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
