3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
-5.5650 -0.2282 -0.2214 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2176 0.1665 -0.2347 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0979 0.0754 0.1477 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4904 -0.2567 -1.0928 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8176 -0.3154 -1.0841 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3747 0.2237 0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0443 1.3472 -0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1489 -1.0894 0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5365 1.4473 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6375 -0.9023 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6508 0.2943 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1597 0.2382 0.9833 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3845 -0.9977 -0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2432 -0.0149 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6209 0.0119 0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3857 0.4924 1.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5543 2.3043 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9178 1.1688 -1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0296 -1.4519 -0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7329 -1.8660 0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9728 2.2230 -0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6637 1.7748 1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7722 -0.6919 1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1062 -1.8695 0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0649 1.0800 -0.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8505 0.5871 1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0561 0.5052 2.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2282 -1.7671 0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0964 -1.3994 -1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4630 -0.8060 -0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8336 0.2638 1.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 12 1 0 0 0 0
4 5 2 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 14 2 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
15 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(1-ethylpiperidin-4-yl)triazole-4-carbaldehyde
4.2 InChl
InChI=1S/C10H16N4O/c1-2-13-5-3-10(4-6-13)14-7-9(8-15)11-12-14/h7-8,10H,2-6H2,1H3
4.3 InChlKey
GFFQOLZGBWXDDR-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1CCC(CC1)N2C=C(N=N2)C=O
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
