3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
-3.3447 -4.3887 -1.6031 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.4241 1.6893 0.1274 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2479 2.6458 -0.9116 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2312 -0.6166 -0.2040 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 1.8309 -3.2421 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5662 1.0210 0.8781 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8848 1.7315 1.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7628 -0.3484 0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6709 0.9095 2.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6019 3.1184 1.8954 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7587 1.8931 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8256 -1.3344 0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8734 -0.5683 -0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4513 2.4371 -0.7223 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0064 -2.5916 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0543 -1.8255 -1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8831 2.1669 -0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1208 -2.8371 -0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3933 0.8859 -0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6569 3.2058 0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7149 0.6367 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2024 2.0971 -2.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9784 2.9568 0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5075 1.6722 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4558 -1.6775 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8082 -1.5813 1.4517 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3499 -2.8061 -0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0281 -2.6504 1.8927 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5697 -3.8750 -0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9088 -3.7971 1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9727 0.9065 1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5308 1.9069 0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9966 -0.0550 1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0671 0.7190 3.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5729 1.4461 2.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9213 3.0484 2.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5298 3.5853 2.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1594 3.8016 1.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9544 -1.1519 1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6068 0.1979 -0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2326 3.5026 -0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2710 -3.3704 0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9243 -2.0014 -1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7698 0.0916 -0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2574 4.2104 0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5955 3.7628 0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5374 1.4840 0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9035 -0.7092 2.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8634 -2.8678 -1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5164 -2.5915 2.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4762 -4.7677 -0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3009 -4.6291 1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 11 1 0 0 0 0
2 14 1 0 0 0 0
3 11 2 0 0 0 0
4 21 1 0 0 0 0
4 25 1 0 0 0 0
5 22 3 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 31 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 32 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
10 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 17 1 0 0 0 0
14 22 1 0 0 0 0
14 41 1 0 0 0 0
15 18 2 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
20 23 2 0 0 0 0
20 45 1 0 0 0 0
21 24 2 0 0 0 0
23 24 1 0 0 0 0
23 46 1 0 0 0 0
24 47 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 48 1 0 0 0 0
27 29 2 0 0 0 0
27 49 1 0 0 0 0
28 30 2 0 0 0 0
28 50 1 0 0 0 0
29 30 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(S)-cyano-(3-phenoxyphenyl)methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
4.2 InChl
InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3/t23-,24+/m1/s1
4.3 InChlKey
NYPJDWWKZLNGGM-RPWUZVMVSA-N
4.4 Canonical SMILES
CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3
4.5 lsomeric SMILES
CC(C)[C@@H](C1=CC=C(C=C1)Cl)C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3
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
