3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
-2.5497 -0.9773 3.2579 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.2120 0.7252 -1.6484 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.0110 -0.1430 0.1715 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.1207 1.8404 0.2161 F 0 0 0 0 0 0 0 0 0 0 0 0
2.3260 -1.6280 -0.6330 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7458 -2.3028 1.4931 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9766 3.2801 -0.1608 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8892 -1.6538 0.8149 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2593 -2.1388 -2.2788 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3220 -3.4182 -0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0405 -2.0400 -0.2271 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5873 -3.7710 -1.9997 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2951 -4.5483 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4486 -2.0130 0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1330 -1.1037 0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7003 -1.5696 -0.2384 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9921 -0.7485 1.6036 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5225 -0.9067 -0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9921 -0.2002 0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6302 0.0013 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2406 -0.1959 1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7712 -0.3542 -1.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3420 0.9217 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9118 -0.0580 1.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9654 0.5912 -0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6114 2.1854 0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5701 -1.8870 -1.3798 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1814 1.2059 1.8935 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5311 2.3276 1.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6124 3.1886 -0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7868 2.6154 0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0640 3.6696 -1.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5873 2.5234 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3101 3.5776 -1.7914 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1357 3.0045 -0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3457 -3.3804 -1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0490 -1.2734 -1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6157 -3.9695 -1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6014 -2.9635 -2.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2228 -4.6732 -2.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7103 -4.7073 0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6188 -5.4905 -0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9707 -4.3416 1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6511 -1.8584 1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8939 -2.3313 0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9072 -1.1596 -1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9157 0.0834 2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0574 -0.2077 -2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6531 0.8120 -1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4259 -0.9237 1.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8975 1.3167 2.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7446 3.3096 1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1840 2.2520 1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7027 4.1165 -2.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2309 2.0837 1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7372 3.9519 -2.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2058 2.9333 -0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 25 1 0 0 0 0
3 25 1 0 0 0 0
4 25 1 0 0 0 0
5 14 1 0 0 0 0
5 16 1 0 0 0 0
6 14 2 0 0 0 0
7 26 1 0 0 0 0
7 30 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
8 44 1 0 0 0 0
9 27 3 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 36 1 0 0 0 0
11 14 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
16 27 1 0 0 0 0
16 45 1 0 0 0 0
17 21 1 0 0 0 0
18 22 2 0 0 0 0
18 46 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
20 25 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
23 26 1 0 0 0 0
23 49 1 0 0 0 0
24 28 2 0 0 0 0
24 50 1 0 0 0 0
26 29 2 0 0 0 0
28 29 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 53 1 0 0 0 0
32 34 2 0 0 0 0
32 54 1 0 0 0 0
33 35 2 0 0 0 0
33 55 1 0 0 0 0
34 35 1 0 0 0 0
34 56 1 0 0 0 0
35 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[cyano-(3-phenoxyphenyl)methyl] (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
4.2 InChl
InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3/t23?,24-/m1/s1
4.3 InChlKey
INISTDXBRIBGOC-XMMISQBUSA-N
4.4 Canonical SMILES
CC(C)C(C(=O)OC(C#N)C1=CC(=CC=C1)OC2=CC=CC=C2)NC3=C(C=C(C=C3)C(F)(F)F)Cl
4.5 lsomeric SMILES
CC(C)[C@H](C(=O)OC(C#N)C1=CC(=CC=C1)OC2=CC=CC=C2)NC3=C(C=C(C=C3)C(F)(F)F)Cl
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
