3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
-4.9418 0.0637 1.6963 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.1914 -1.5188 0.2264 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.5623 0.5518 -0.3237 F 0 0 0 0 0 0 0 0 0 0 0 0
0.6954 0.2509 -1.1569 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4074 4.0517 0.1343 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6107 0.6785 -0.1464 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2330 2.0193 -0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6201 -0.4259 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8485 2.7876 0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1898 -0.6179 1.3236 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9827 -1.2525 -0.9982 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6140 0.1294 -0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1223 -1.6367 1.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9152 -2.2715 -0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2563 -1.1047 -0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3077 1.2397 -0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2861 -0.1182 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4850 -2.4636 0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5924 -1.2285 -0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6438 1.1158 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7145 -0.2500 0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0755 0.8205 0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4592 2.6438 -1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9847 1.8503 -1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6471 2.2065 1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0871 2.9917 1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9141 0.0155 2.1624 H 1 0 0 0 0 0 0 0 0 0 0 0
2.5661 -1.1167 -1.9924 H 1 0 0 0 0 0 0 0 0 0 0 0
4.5656 -1.7868 2.4990 H 1 0 0 0 0 0 0 0 0 0 0 0
4.2003 -2.9132 -1.6316 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.7203 -1.9727 -1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8262 2.2103 -0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8573 4.5303 0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1396 3.8710 -0.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2115 -3.2564 0.6076 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.0742 -2.1985 -0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1767 1.9869 0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 21 1 0 0 0 0
3 21 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
5 9 1 0 0 0 0
5 33 1 0 0 0 0
5 34 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 13 1 0 0 0 0
10 27 1 0 0 0 0
11 14 2 0 0 0 0
11 28 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 18 2 0 0 0 0
13 29 1 0 0 0 0
14 18 1 0 0 0 0
14 30 1 0 0 0 0
15 19 1 0 0 0 0
15 31 1 0 0 0 0
16 20 2 0 0 0 0
16 32 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
M ISO 5 27 2 28 2 29 2 30 2 35 2
4. 国际命名与标识
4.1 IUPAC Name
(3R)-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
4.2 InChl
InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2/t15-/m1/s1/i1D,2D,3D,4D,5D
4.3 InChlKey
WIQRCHMSJFFONW-HCESTMGSSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(CCN)OC2=CC=C(C=C2)C(F)(F)F
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])[C@@H](CCN)OC2=CC=C(C=C2)C(F)(F)F)[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
