3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 0 0 0 0 0 0999 V2000
4.5412 -3.2164 -1.0819 Br 0 0 0 0 0 0 0 0 0 0 0 0
5.1019 -0.6876 -1.8984 F 0 0 0 0 0 0 0 0 0 0 0 0
2.9619 -1.1941 -1.9731 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.5507 2.2295 -0.2609 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9206 -0.7639 0.0479 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5982 -2.6902 -0.4167 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3079 3.5255 0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8150 3.4402 -0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2939 2.3542 0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3566 3.5813 2.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0690 4.8577 0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9370 2.2166 -0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4814 1.5065 1.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5725 2.1263 -1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8305 1.1564 -0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3750 0.4464 1.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0496 0.2713 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3115 0.8353 -1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6003 -0.3377 -0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7010 0.8242 -1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2876 -1.5377 -0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3884 -0.3757 -0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6816 -1.5567 -0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1006 -1.3318 -1.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5546 -2.6520 0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7381 -2.0069 1.7023 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3551 -3.2591 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6865 -1.9676 2.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6965 -3.2199 1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5308 -2.5741 2.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5028 4.2877 -0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4068 3.4989 -1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3808 3.7237 2.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0523 4.4275 2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9409 2.6804 2.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9026 4.9410 1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4071 5.7163 0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4822 4.9640 -0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7900 2.8975 -1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9873 1.5949 2.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2530 2.9804 -1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1351 2.1378 -2.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3630 1.0795 -1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5493 -0.2348 2.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5132 -0.3155 -0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2633 1.7366 -1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4738 -0.3908 -0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2224 -2.4884 -0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6830 -1.5470 1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2241 -3.7613 -0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8165 -1.4685 3.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6439 -3.6929 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3489 -2.5456 3.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 24 1 0 0 0 0
3 24 1 0 0 0 0
4 8 1 0 0 0 0
4 14 1 0 0 0 0
5 17 1 0 0 0 0
5 24 1 0 0 0 0
6 21 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 15 1 0 0 0 0
12 39 1 0 0 0 0
13 16 2 0 0 0 0
13 40 1 0 0 0 0
14 18 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 2 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
16 44 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
20 22 2 0 0 0 0
20 46 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 49 1 0 0 0 0
27 29 2 0 0 0 0
27 50 1 0 0 0 0
28 30 2 0 0 0 0
28 51 1 0 0 0 0
29 30 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[bromo(difluoro)methoxy]-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
4.2 InChl
InChI=1S/C24H23BrF2O3/c1-23(2,19-11-13-21(14-12-19)30-24(25,26)27)17-28-16-18-7-6-10-22(15-18)29-20-8-4-3-5-9-20/h3-15H,16-17H2,1-2H3
4.3 InChlKey
WIFXJBMOTMKRMM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(COCC1=CC(=CC=C1)OC2=CC=CC=C2)C3=CC=C(C=C3)OC(F)(F)Br
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
