3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 40 0 1 0 0 0 0 0999 V2000
-2.2509 -0.4913 -0.0898 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4116 1.6323 0.0238 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0214 -0.1713 -0.2828 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6209 -1.2929 0.0941 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3878 0.1329 0.3630 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2136 0.6530 -0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6598 0.9180 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2301 -1.6131 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4248 -2.0839 0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2822 0.4367 -1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6605 0.7950 1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2307 0.4228 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5700 0.0380 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6290 0.7601 1.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5443 -1.1378 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8645 1.0015 -1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1291 0.2604 1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4312 0.6307 -1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9960 1.6945 -0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4119 1.9822 -0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3909 -1.6328 0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6613 -2.1745 -0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4003 -1.8015 -1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6269 -3.1368 0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1935 -2.0185 1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7051 -0.5711 -1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1118 1.0991 -1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5742 0.4584 -2.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9936 -0.2369 1.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2253 1.1526 2.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5499 1.4020 0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1522 0.1631 2.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1544 1.7444 1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6710 0.9325 1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3042 -1.8553 0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4698 -1.6861 -0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5812 -0.8115 0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3977 1.9848 -0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5385 0.5814 -2.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9417 1.1953 -1.1312 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 6 1 0 0 0 0
3 8 1 0 0 0 0
3 12 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 20 1 0 0 0 0
8 9 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
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
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 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
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (3S)-3-propan-2-ylpiperazine-1-carboxylate
4.2 InChl
InChI=1S/C12H24N2O2/c1-9(2)10-8-14(7-6-13-10)11(15)16-12(3,4)5/h9-10,13H,6-8H2,1-5H3/t10-/m1/s1
4.3 InChlKey
UHLAQCKNCBYTIF-SNVBAGLBSA-N
4.4 Canonical SMILES
CC(C)C1CN(CCN1)C(=O)OC(C)(C)C
4.5 lsomeric SMILES
CC(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
