3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 43 0 1 0 0 0 0 0999 V2000
-2.6835 0.4510 -0.0224 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7651 -1.6380 -0.1605 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4297 0.2424 -0.4451 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1521 1.4379 -0.1980 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9931 -0.0133 -0.0295 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7687 -0.5138 -0.8053 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2595 -0.7175 -0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5387 -0.2068 0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2852 1.6993 -0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9596 2.1522 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7568 -0.9247 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5076 -0.3959 1.6891 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6385 -0.4157 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9617 -0.1451 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3364 -1.0140 -0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9704 0.9874 0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8654 -0.9855 1.5002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8377 -0.2321 1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9081 -0.3908 -1.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6136 -1.5820 -0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3628 -0.5903 -1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1576 -1.7970 -0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3056 1.6467 -1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6712 0.8617 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2160 1.9783 -1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1663 2.1983 -0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8289 1.9891 1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1075 3.2280 0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8189 -0.7671 -1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6835 -0.5460 0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7096 -2.0035 -0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3055 -1.4389 1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7440 0.2318 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4687 -0.1159 2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1341 -0.4900 -1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8172 -1.9743 -1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4052 -1.2585 -0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0052 1.6209 -0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6778 1.6401 1.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9790 0.6089 0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3776 -1.9549 1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3192 -0.4492 2.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8673 -1.2117 1.8847 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 6 1 0 0 0 0
3 9 1 0 0 0 0
3 13 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (3R)-3-(2-methylpropyl)piperazine-1-carboxylate
4.2 InChl
InChI=1S/C13H26N2O2/c1-10(2)8-11-9-15(7-6-14-11)12(16)17-13(3,4)5/h10-11,14H,6-9H2,1-5H3/t11-/m1/s1
4.3 InChlKey
LSZJZDBPJNYEIE-LLVKDONJSA-N
4.4 Canonical SMILES
CC(C)CC1CN(CCN1)C(=O)OC(C)(C)C
4.5 lsomeric SMILES
CC(C)C[C@@H]1CN(CCN1)C(=O)OC(C)(C)C
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
