3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
-2.7932 0.4335 -0.4185 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6289 -1.3115 1.0485 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8551 -0.8107 -0.3674 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4948 0.4910 0.0415 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9377 1.2268 1.0183 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0204 -0.5297 -0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3557 -1.3484 0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0671 0.5757 -1.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0014 -1.8895 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2847 -0.0067 -1.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3670 0.0269 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1348 -0.6190 0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1140 0.6971 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5970 -0.2459 -0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6378 0.9391 0.9109 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6553 1.9015 -0.6988 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0291 1.0053 1.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9810 -0.5354 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2001 -1.2120 -1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2165 -0.7191 1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0041 -2.1809 0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5113 1.1091 -1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9109 1.3170 -0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1219 -2.6115 -0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4830 -2.4130 0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9576 0.8027 -1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1688 -0.6677 -2.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9092 -0.8828 -1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9447 1.4085 1.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6709 1.7002 -1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0083 2.7747 -0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6690 2.1662 -0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9499 1.4930 1.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1930 1.6810 1.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9090 0.1284 2.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8211 -0.9251 -1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0434 -0.2815 -0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8126 -1.3629 0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4984 0.5392 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 12 2 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
4 5 1 0 0 0 0
4 14 1 0 0 0 0
4 39 1 0 0 0 0
5 15 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-(1H-pyrazol-4-yl)piperidine-1-carboxylate
4.2 InChl
InChI=1S/C13H21N3O2/c1-13(2,3)18-12(17)16-6-4-10(5-7-16)11-8-14-15-9-11/h8-10H,4-7H2,1-3H3,(H,14,15)
4.3 InChlKey
NSPSFSOMUZBHPB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCC(CC1)C2=CNN=C2
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
