3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 0 0 0 0 0 0999 V2000
-1.2032 0.5411 0.1274 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7542 -1.6869 -0.1209 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9772 -0.1862 0.2658 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7355 0.4771 -0.0808 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4397 1.1849 0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0046 -1.2177 0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6980 1.4841 -0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2462 -0.8606 -0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5962 0.2645 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3612 -0.5380 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0510 -0.6981 1.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3464 1.5907 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7891 -0.3548 -1.4418 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6431 1.2775 1.5713 H 1 0 0 0 0 0 0 0 0 0 0 0
0.6614 1.9114 0.2471 H 1 0 0 0 0 0 0 0 0 0 0 0
2.2522 -1.2984 1.4560 H 1 0 0 0 0 0 0 0 0 0 0 0
1.6148 -2.1896 0.0709 H 1 0 0 0 0 0 0 0 0 0 0 0
3.0847 2.4697 -0.0346 H 1 0 0 0 0 0 0 0 0 0 0 0
2.4554 1.5229 -1.3842 H 1 0 0 0 0 0 0 0 0 0 0 0
4.0349 -1.5935 -0.2212 H 1 0 0 0 0 0 0 0 0 0 0 0
3.0226 -0.9102 -1.4951 H 1 0 0 0 0 0 0 0 0 0 0 0
4.5503 0.6938 -0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7664 -1.7408 0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6509 -0.3997 2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1452 -0.7023 1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9869 2.3002 -0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1710 2.0601 1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4254 1.4610 -0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2180 0.1942 -2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4964 -1.4049 -1.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8465 -0.3226 -1.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 10 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 10 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
M ISO 8 14 2 15 2 16 2 17 2 18 2 19 2 20 2 21 2
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate
4.2 InChl
InChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-6-4-10-5-7-11/h10H,4-7H2,1-3H3/i4D2,5D2,6D2,7D2
4.3 InChlKey
CWXPZXBSDSIRCS-DUSUNJSHSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCNCC1
4.5 lsomeric SMILES
[2H]C1(C(N(C(C(N1)([2H])[2H])([2H])[2H])C(=O)OC(C)(C)C)([2H])[2H])[2H]
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
