3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
-0.7089 -0.0142 -0.1808 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5453 0.0110 -0.3061 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6760 -0.0121 0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4139 -1.2099 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3969 1.2143 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4128 -1.2533 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4066 1.2587 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8501 -1.2527 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8326 1.2509 -0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6129 0.0148 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8904 -1.2107 0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8844 1.2032 0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6928 -0.0364 1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9557 -2.1325 -0.0639 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.4187 -1.2505 1.3989 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.9303 2.1094 -0.1802 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.3983 1.3141 1.3336 H 1 0 0 0 0 0 0 0 0 0 0 0
1.0148 -2.1792 0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3265 -1.3276 -1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3195 1.3916 -1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0048 2.1569 0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8411 -1.3687 -1.3133 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.3688 -2.1269 0.1879 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.3387 2.1522 0.0786 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.8223 1.3106 -1.3817 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.6017 0.0096 -0.3249 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.7725 0.0435 1.2315 H 1 0 0 0 0 0 0 0 0 0 0 0
2.9969 -1.2951 1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4018 -2.0750 -0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3915 2.0917 -0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9906 1.2313 1.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5211 0.0057 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
2 32 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 13 1 0 0 0 0
4 8 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 9 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 11 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 12 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 10 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 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
M ISO 8 14 2 15 2 16 2 17 2 22 2 23 2 24 2 25 2
M ISO 2 26 2 27 2
4. 国际命名与标识
4.1 IUPAC Name
2,2,3,3,4,4,5,5,6,6-decadeuterio-1-piperidin-4-ylpiperidine
4.2 InChl
InChI=1S/C10H20N2/c1-2-8-12(9-3-1)10-4-6-11-7-5-10/h10-11H,1-9H2/i1D2,2D2,3D2,8D2,9D2
4.3 InChlKey
QDVBKXJMLILLLB-YRRFPNITSA-N
4.4 Canonical SMILES
C1CCN(CC1)C2CCNCC2
4.5 lsomeric SMILES
[2H]C1(C(C(N(C(C1([2H])[2H])([2H])[2H])C2CCNCC2)([2H])[2H])([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
