3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
6.1600 -0.3383 0.4194 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9687 -0.2928 -0.1786 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7793 0.3054 -0.3415 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2473 1.0750 0.6546 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5408 0.8036 0.7882 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5192 1.0152 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7121 -1.4362 0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7647 1.3709 -0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1786 -1.5361 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0871 0.8627 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0732 -0.5093 0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5642 -0.3846 0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3284 0.3718 -0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7574 -0.4783 -0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8690 -0.1457 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1856 -0.6833 -0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7948 1.8078 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7138 1.0765 1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6485 -1.4531 1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2302 -2.3577 0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6466 1.0158 -1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8349 2.4638 -0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2725 -1.4805 -1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5349 -2.5337 0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8231 0.8605 -0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4636 1.5870 0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7844 -0.4071 1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1037 -0.8866 0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4232 -0.0255 1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2265 -1.4300 0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1148 1.4427 -0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2822 -0.0612 -1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5835 -1.1713 -1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3201 -1.4482 -1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 12 1 0 0 0 0
3 4 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 5 2 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 13 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
14 15 2 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
16 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-(azepan-1-yl)ethyl]triazole-4-carbaldehyde
4.2 InChl
InChI=1S/C11H18N4O/c16-10-11-9-15(13-12-11)8-7-14-5-3-1-2-4-6-14/h9-10H,1-8H2
4.3 InChlKey
GMZJWCZAKHHVIA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCCN(CC1)CCN2C=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
