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
1.7658 -4.4117 -0.7816 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.3633 1.2544 -0.5038 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6852 0.6432 1.6971 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5728 0.9890 -1.0801 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6379 4.3440 -1.8943 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1237 -0.9488 -0.0969 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2590 -1.5869 0.7545 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8918 -1.8225 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7367 -2.9109 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4667 -0.6490 0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6999 0.3904 0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4857 -2.6676 0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1673 -1.7787 -1.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9630 2.5618 -0.0817 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3553 -3.4693 0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0370 -2.5801 -1.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4763 2.5639 0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3691 -3.4255 -0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3727 1.7660 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0474 3.3636 1.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7451 1.7679 -0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3382 3.5576 -1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4198 3.3653 1.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2687 2.5673 0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5435 0.2573 -0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8492 0.2260 -0.9057 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2151 -0.4493 0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8267 -0.5119 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1926 -1.1871 1.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4984 -1.2184 0.9189 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5546 -0.7490 -1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9142 -1.7860 1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5672 -3.3277 0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9514 -3.6709 0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0897 -2.7628 -0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2751 -1.1357 1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2176 0.2698 1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8592 -0.3693 -0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0070 -2.7131 1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4721 -1.1235 -2.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4992 2.8295 0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0465 -4.1188 1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5189 -2.5341 -2.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0142 1.1486 -1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6026 3.9914 1.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8280 3.9920 2.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3360 2.6064 0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1104 0.7746 -1.8065 H 1 0 0 0 0 0 0 0 0 0 0 0
2.2005 -0.4621 1.1298 H 1 0 0 0 0 0 0 0 0 0 0 0
6.8434 -0.5366 -0.6194 H 1 0 0 0 0 0 0 0 0 0 0 0
3.9354 -1.7424 2.3055 H 1 0 0 0 0 0 0 0 0 0 0 0
6.2591 -1.7942 1.4379 H 1 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
M ISO 5 48 2 49 2 50 2 51 2 52 2
4. 国际命名与标识
4.1 IUPAC Name
[cyano-[3-(2,3,4,5,6-pentadeuteriophenoxy)phenyl]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/i3D,4D,5D,8D,9D
4.3 InChlKey
NYPJDWWKZLNGGM-YQYLVRRTSA-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
[2H]C1=C(C(=C(C(=C1[2H])[2H])OC2=CC=CC(=C2)C(C#N)OC(=O)C(C3=CC=C(C=C3)Cl)C(C)C)[2H])[2H]
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
