3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 1 0 0 0 0 0999 V2000
-4.4823 -1.7783 -0.0969 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.4454 -0.9337 -1.4753 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4115 -0.9011 0.3834 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3789 0.1175 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1527 -0.2834 0.7643 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3643 0.1131 -0.5042 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7902 -0.3882 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2273 0.3404 -1.5463 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1046 1.4230 0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3885 -1.2735 1.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1074 0.3634 -0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0112 -0.6988 -0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5598 1.6562 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3672 -0.4681 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9158 1.8868 0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8195 0.8247 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2022 0.5689 1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7894 -1.4045 1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7533 1.0217 -0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9238 -0.5600 1.3543 H 1 0 0 0 0 0 0 0 0 0 0 0
5.0020 -1.3308 -0.2388 H 1 0 0 0 0 0 0 0 0 0 0 0
5.5509 0.3370 -0.0316 H 1 0 0 0 0 0 0 0 0 0 0 0
2.4514 1.0447 -1.8423 H 1 0 0 0 0 0 0 0 0 0 0 0
3.0780 -0.6023 -2.0860 H 1 0 0 0 0 0 0 0 0 0 0 0
4.1539 0.7715 -1.9488 H 1 0 0 0 0 0 0 0 0 0 0 0
2.2184 1.9801 0.3980 H 1 0 0 0 0 0 0 0 0 0 0 0
3.1084 1.2911 1.8075 H 1 0 0 0 0 0 0 0 0 0 0 0
3.9331 2.1186 0.5201 H 1 0 0 0 0 0 0 0 0 0 0 0
0.1282 -2.1899 1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9972 -1.5712 2.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5244 -0.8380 2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0074 -0.6232 -2.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6752 -1.7127 -0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8654 2.4916 0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2679 2.8933 0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8732 1.0194 0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 6 1 0 0 0 0
2 32 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 18 1 0 0 0 0
4 7 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 10 1 0 0 0 0
5 17 1 0 0 0 0
6 11 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
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 15 2 0 0 0 0
13 34 1 0 0 0 0
14 16 2 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
M ISO 8 20 2 21 2 22 2 23 2 24 2 25 2 26 2 27 2
M ISO 1 28 2
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R)-1-(3-chlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-ol
4.2 InChl
InChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3/t9-,12-/m1/s1/i2D3,3D3,4D3
4.3 InChlKey
NDPTTXIBLSWNSF-WSBYFTHXSA-N
4.4 Canonical SMILES
CC(C(C1=CC(=CC=C1)Cl)O)NC(C)(C)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])N[C@H](C)[C@H](C1=CC(=CC=C1)Cl)O
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
