3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
1.2349 2.7054 1.0179 F 0 0 0 0 0 0 0 0 0 0 0 0
0.4020 1.2187 2.3688 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.8977 2.6908 1.4237 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.4528 1.1640 -2.3681 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.4546 2.5569 -1.0244 F 0 0 0 0 0 0 0 0 0 0 0 0
0.6663 2.7813 -1.4489 F 0 0 0 0 0 0 0 0 0 0 0 0
4.7308 -2.1480 -0.4834 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6096 -2.2895 0.4952 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1374 -2.4274 1.8188 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0081 -2.5353 -1.8051 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0120 0.9111 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2575 0.0999 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2740 0.0163 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1718 1.8873 1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3090 1.8672 -1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6187 -0.7809 0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5413 -0.8362 -0.8911 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0615 0.2223 -1.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0154 0.1677 1.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7838 -1.5393 0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6825 -1.6295 -0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2267 -0.5360 -1.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1564 -0.6256 1.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5879 -1.4170 -0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4899 -1.5243 0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9928 -0.9073 1.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9027 -0.9462 -1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8338 0.8886 -2.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8102 0.8257 2.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8443 -0.4307 -2.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7800 -0.5422 2.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9812 -2.9796 1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5501 -2.5104 2.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4068 -2.5881 -2.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8722 -3.0555 -1.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1537 -1.9293 -1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6448 -2.9567 -0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
3 14 1 0 0 0 0
4 15 1 0 0 0 0
5 15 1 0 0 0 0
6 15 1 0 0 0 0
7 24 1 0 0 0 0
7 36 1 0 0 0 0
8 25 1 0 0 0 0
8 37 1 0 0 0 0
9 20 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 21 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 2 0 0 0 0
12 18 1 0 0 0 0
13 17 2 0 0 0 0
13 19 1 0 0 0 0
16 20 1 0 0 0 0
16 26 1 0 0 0 0
17 21 1 0 0 0 0
17 27 1 0 0 0 0
18 22 2 0 0 0 0
18 28 1 0 0 0 0
19 23 2 0 0 0 0
19 29 1 0 0 0 0
20 24 2 0 0 0 0
21 25 2 0 0 0 0
22 24 1 0 0 0 0
22 30 1 0 0 0 0
23 25 1 0 0 0 0
23 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol
4.2 InChl
InChI=1S/C15H12F6N2O2/c16-14(17,18)13(15(19,20)21,7-1-3-11(24)9(22)5-7)8-2-4-12(25)10(23)6-8/h1-6,24-25H,22-23H2
4.3 InChlKey
MSTZGVRUOMBULC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C(C2=CC(=C(C=C2)O)N)(C(F)(F)F)C(F)(F)F)N)O
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
