3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 0 0 0 0 0 0999 V2000
-3.4838 0.4625 -0.4353 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3754 -1.1792 1.1515 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9541 0.9496 0.4610 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6003 -0.8583 -0.3142 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6581 -0.1960 -0.1842 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8040 0.7383 0.7692 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1029 0.9978 0.8717 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2819 -0.7205 -0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5983 -1.4245 0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3711 0.3882 -1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7875 -1.9353 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0109 -0.1609 -1.4616 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8638 -0.5738 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7858 0.8172 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8561 -0.5601 -0.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6681 1.2270 1.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2852 1.9864 -0.8015 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7076 -0.3914 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7611 0.2108 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1808 0.2220 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4760 -1.4586 -1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5023 -0.7255 1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2173 -2.2587 0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8295 0.8379 -1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2623 1.1905 -0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7071 -2.7189 -0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2792 -2.3753 1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6518 0.6544 -1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9364 -0.8873 -2.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9546 -1.3007 -1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5627 1.7776 1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8011 1.8792 1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5774 0.3936 2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2825 2.3168 -0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3235 1.7099 -1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5997 2.8386 -0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5774 -0.8591 -1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5660 -1.1737 0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7569 -0.0853 -0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5910 -0.4643 -0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 13 2 0 0 0 0
3 20 2 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 15 1 0 0 0 0
6 7 2 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
10 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
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
15 19 2 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
20 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-(4-formyltriazol-1-yl)piperidine-1-carboxylate
4.2 InChl
InChI=1S/C13H20N4O3/c1-13(2,3)20-12(19)16-6-4-11(5-7-16)17-8-10(9-18)14-15-17/h8-9,11H,4-7H2,1-3H3
4.3 InChlKey
FHKWIQQVFYABSA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCC(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
