3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
-6.8290 -0.4092 0.6419 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.9820 1.4834 -0.4444 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6162 -1.7521 0.7274 F 0 0 0 0 0 0 0 0 0 0 0 0
4.0958 -1.2833 -0.7953 F 0 0 0 0 0 0 0 0 0 0 0 0
4.5034 -0.8275 1.2854 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.2557 1.5913 -0.5984 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1304 -4.8171 -0.1715 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -2.0553 -0.0582 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8444 -0.2116 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8350 -1.1666 -1.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5140 1.1253 -0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5223 2.1421 0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9379 1.9639 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3261 -2.9758 -0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1303 -0.6690 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4697 2.0051 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5252 0.7089 0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8906 0.5432 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7163 3.0533 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0859 0.2106 0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7557 1.5477 0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2008 -3.9274 0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6689 1.6326 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0817 2.8878 -0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5155 -0.8003 0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3188 -1.7606 -1.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0195 -0.6280 -1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7880 1.6554 1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7740 3.2051 0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8559 -1.5049 0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5163 -2.4315 -1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7788 -3.5651 -1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3856 -1.7120 -0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9146 -0.1321 0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2303 3.0513 0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2723 4.0366 -0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4893 2.2465 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6117 -4.5203 0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7092 -3.3851 1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6879 3.7356 -0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4500 -5.4132 0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 23 1 0 0 0 0
3 25 1 0 0 0 0
4 25 1 0 0 0 0
5 25 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 22 1 0 0 0 0
7 41 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 15 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 17 2 0 0 0 0
13 19 1 0 0 0 0
14 22 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 20 2 0 0 0 0
15 33 1 0 0 0 0
16 21 2 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
17 34 1 0 0 0 0
18 23 2 0 0 0 0
18 25 1 0 0 0 0
19 24 2 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 24 1 0 0 0 0
24 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[5-bromo-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol
4.2 InChl
InChI=1S/C17H16BrF4NO2/c18-13-2-4-16(12(8-13)9-23-5-6-24)25-10-11-1-3-15(19)14(7-11)17(20,21)22/h1-4,7-8,23-24H,5-6,9-10H2
4.3 InChlKey
ITHSFXDGKQYOED-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1COC2=C(C=C(C=C2)Br)CNCCO)C(F)(F)F)F
4.5 lsomeric SMILES
-
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
