3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 1 0 0 0 0 0999 V2000
-1.6757 3.5973 0.2495 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.1432 -2.6074 -0.0234 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.0104 -1.3103 1.4909 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.5883 -1.0838 -0.5872 F 0 0 0 0 0 0 0 0 0 0 0 0
1.5589 0.0266 -2.3129 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6536 -0.6375 -0.4541 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8336 1.5032 0.6201 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7025 -0.2707 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3664 -0.1172 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2641 -0.5010 -1.0202 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0380 -0.8313 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7727 1.2577 0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3656 -0.8602 1.8778 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0835 0.0337 -0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1488 -0.8439 -0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2609 1.4029 -0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3916 -0.3522 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5690 1.0172 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5036 1.8947 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5132 -1.3177 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0601 -0.5004 0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3981 0.9736 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 -1.6522 -0.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2181 -1.5928 -1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8568 -0.5716 0.6834 H 1 0 0 0 0 0 0 0 0 0 0 0
6.2922 -0.4326 -0.9864 H 1 0 0 0 0 0 0 0 0 0 0 0
6.0087 -1.9245 -0.0754 H 1 0 0 0 0 0 0 0 0 0 0 0
5.6920 1.5638 1.1036 H 1 0 0 0 0 0 0 0 0 0 0 0
4.8009 1.7203 -0.4056 H 1 0 0 0 0 0 0 0 0 0 0 0
3.9524 1.7050 1.1596 H 1 0 0 0 0 0 0 0 0 0 0 0
5.2331 -0.7802 2.5449 H 1 0 0 0 0 0 0 0 0 0 0 0
4.1144 -1.9256 1.8126 H 1 0 0 0 0 0 0 0 0 0 0 0
3.5484 -0.3414 2.3896 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.0012 -1.9093 -0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5602 2.0948 -0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4435 -0.2921 -2.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6115 0.8737 0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9625 2.4970 0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 20 1 0 0 0 0
3 20 1 0 0 0 0
4 20 1 0 0 0 0
5 10 1 0 0 0 0
5 36 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 23 1 0 0 0 0
7 18 1 0 0 0 0
7 37 1 0 0 0 0
7 38 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 14 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
16 19 2 0 0 0 0
16 35 1 0 0 0 0
17 18 2 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
M ISO 8 25 2 26 2 27 2 28 2 29 2 30 2 31 2 32 2
M ISO 1 33 2
4. 国际命名与标识
4.1 IUPAC Name
1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]ethanol
4.2 InChl
InChI=1S/C13H18ClF3N2O/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7/h4-5,10,19-20H,6,18H2,1-3H3/i1D3,2D3,3D3
4.3 InChlKey
JSJCTEKTBOKRST-GQALSZNTSA-N
4.4 Canonical SMILES
CC(C)(C)NCC(C1=CC(=C(C(=C1)Cl)N)C(F)(F)F)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])NCC(C1=CC(=C(C(=C1)Cl)N)C(F)(F)F)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
