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
-3.7572 -1.8289 -0.1086 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8254 -0.4992 -0.1996 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4532 1.7220 0.1928 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9920 -0.4082 0.4237 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6658 0.2986 -0.2292 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3331 0.3773 0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6315 0.2869 -0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6008 1.2938 -0.7368 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3379 -0.7215 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4801 0.9121 0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9726 -1.4549 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3496 1.3467 -0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1573 -1.0246 -0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0192 0.5989 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2310 -0.2755 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4794 0.2687 1.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9349 -1.6175 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6884 0.7251 -1.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3778 0.7914 1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5177 0.6553 0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8204 -0.5390 -0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0838 1.1253 -1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7936 2.3362 -0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1106 0.8163 1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2662 1.6693 0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4104 -2.3944 -0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5875 -1.6252 1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7358 1.5271 -1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0935 2.2808 0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9499 -1.7775 -0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2107 -0.9371 -1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8985 -0.2875 2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5397 0.1743 1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2407 1.3275 1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7179 -2.0336 -1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5735 -2.3514 0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0208 -1.5280 -0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4255 1.7649 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7811 0.7109 -1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2660 0.4770 -2.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 14 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 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 9 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 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 13 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
13 30 1 0 0 0 0
13 31 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-(cyclopropanecarbonyl)piperazine-1-carboxylate
4.2 InChl
InChI=1S/C13H22N2O3/c1-13(2,3)18-12(17)15-8-6-14(7-9-15)11(16)10-4-5-10/h10H,4-9H2,1-3H3
4.3 InChlKey
IREXWNMKXDFMFW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C(=O)C2CC2
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
