3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
1.4955 -0.0010 2.7230 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0428 -3.7350 -0.1153 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6947 0.0358 1.2253 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6252 -1.9219 1.1776 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0126 -2.9228 -1.8311 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7120 0.3028 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2265 1.5845 -0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5606 0.6387 1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3876 2.5153 -1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7188 1.5721 0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2314 2.8395 0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5539 -0.5742 0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3790 -1.8208 -0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1822 -2.5973 0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3337 -0.6499 1.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2792 -2.4280 -1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0358 1.4418 1.7814 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6360 1.0620 0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9274 0.5408 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8818 1.2375 -0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4188 0.8916 -1.9444 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4645 0.1951 -0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7102 0.3705 -2.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7543 0.3447 1.6040 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6124 1.0784 -3.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3777 -0.2037 -0.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5261 2.1337 -0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6825 1.3338 -1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9622 -0.2817 1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9504 1.1201 1.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0190 2.0445 -1.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9993 3.4429 -1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2636 1.8384 1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4272 1.0470 0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6377 3.4361 0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0905 3.4530 -0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4607 -2.3793 1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7455 2.0225 2.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1775 2.1093 1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8787 1.6508 -0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4682 -0.2139 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1393 0.0948 -2.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7967 1.2524 2.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3797 -0.4908 2.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7930 0.1075 1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9601 0.2135 -3.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9929 1.9792 -3.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2541 1.1956 -4.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 14 2 0 0 0 0
3 12 1 0 0 0 0
3 15 2 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
4 37 1 0 0 0 0
5 16 3 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
17 18 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 22 1 0 0 0 0
19 24 1 0 0 0 0
20 21 2 0 0 0 0
20 40 1 0 0 0 0
21 23 1 0 0 0 0
21 25 1 0 0 0 0
22 23 2 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-cyclohexyl-2-[(2,5-dimethylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
4.2 InChl
InChI=1S/C20H23N3OS/c1-13-8-9-14(2)16(10-13)12-25-20-22-18(15-6-4-3-5-7-15)17(11-21)19(24)23-20/h8-10,15H,3-7,12H2,1-2H3,(H,22,23,24)
4.3 InChlKey
LSHOSZQLVLPEGG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)C)CSC2=NC(=C(C(=O)N2)C#N)C3CCCCC3
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
