3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 1 0 0 0 0 0999 V2000
1.3954 -0.4430 1.5981 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4445 -1.6413 -0.3978 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5046 3.3790 -0.2704 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1697 0.3868 -0.2174 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6382 1.8124 -0.2318 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6519 1.0050 -1.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9323 2.2050 0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2852 0.0922 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0639 -0.6017 0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0054 0.5903 0.9954 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9272 -0.6812 -1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3148 -2.7127 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3676 0.3147 1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2894 -0.9568 -0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0096 -0.4589 0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7691 -2.2898 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1026 2.6016 -0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6123 0.7092 -1.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0632 1.2837 -2.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7701 2.4365 1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6833 1.4098 0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5170 1.1911 1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3798 -1.0799 -1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1010 -1.6689 -1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7433 3.1500 -1.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3823 3.6240 0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1509 -3.5594 -0.6437 H 1 0 0 0 0 0 0 0 0 0 0 0
2.0294 -3.0147 1.0432 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.9282 0.7016 1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7893 -1.5598 -1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0701 -0.6738 0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4137 -3.1200 0.3082 H 1 0 0 0 0 0 0 0 0 0 0 0
3.9518 -1.4495 0.6815 H 1 0 0 0 0 0 0 0 0 0 0 0
4.0667 -1.9752 -1.0022 H 1 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
2 24 1 0 0 0 0
3 7 1 0 0 0 0
3 25 1 0 0 0 0
3 26 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 9 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 20 1 0 0 0 0
7 21 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
10 13 1 0 0 0 0
10 22 1 0 0 0 0
11 14 2 0 0 0 0
11 23 1 0 0 0 0
12 16 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 15 2 0 0 0 0
13 29 1 0 0 0 0
14 15 1 0 0 0 0
14 30 1 0 0 0 0
15 31 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
M ISO 5 27 2 28 2 32 2 33 2 34 2
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S)-2-(aminomethyl)-N-(1,1,2,2,2-pentadeuterioethyl)-1-phenylcyclopropane-1-carboxamide
4.2 InChl
InChI=1S/C13H18N2O/c1-2-15-12(16)13(8-11(13)9-14)10-6-4-3-5-7-10/h3-7,11H,2,8-9,14H2,1H3,(H,15,16)/t11-,13+/m1/s1/i1D3,2D2
4.3 InChlKey
UVKUMJGXPDEXSQ-WXLZTCJXSA-N
4.4 Canonical SMILES
CCNC(=O)C1(CC1CN)C2=CC=CC=C2
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])NC(=O)[C@@]1(C[C@@H]1CN)C2=CC=CC=C2
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
