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
-0.5673 -4.9509 -0.6058 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2437 1.5163 -0.1448 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0311 2.0496 -1.5018 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2783 0.3122 1.4947 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2808 1.8488 -3.3880 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2661 0.3454 0.2260 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3874 0.7859 1.7132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5818 -0.9952 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0848 2.1466 1.8492 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1719 -0.2474 2.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5318 1.4086 -0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5579 -1.3649 0.8639 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0042 -1.8060 -1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4338 2.4715 -0.8372 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9307 -2.5956 0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3769 -3.0368 -1.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9288 2.5318 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3401 -3.4316 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4727 1.3794 0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6074 3.7387 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7304 1.4354 0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3467 2.1227 -2.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8652 3.7948 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4267 2.6431 1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2084 -0.8567 0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5107 -0.8194 -0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8370 -2.0308 1.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4391 -1.9966 -1.3391 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7655 -3.2080 0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0666 -3.1907 -0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2848 0.2829 -0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3986 0.9099 2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5055 2.9429 1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0805 2.1285 1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2015 2.4208 2.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1712 -0.4071 2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2959 0.0972 3.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6676 -1.2159 2.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1975 -0.7380 1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8089 -1.5059 -1.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9157 3.4515 -0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1334 -2.8943 1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7062 -3.6778 -2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9232 0.4436 0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1799 4.6408 -0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4078 4.7349 0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4071 2.6928 1.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8256 0.0925 -1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6006 -2.0455 2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6780 -1.9844 -2.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4752 -4.1377 1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0111 -4.1074 -1.3020 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
[cyano-(3-phenoxyphenyl)methyl] 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
4.3 InChlKey
NYPJDWWKZLNGGM-UHFFFAOYSA-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
-
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
