3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
-1.3185 0.1277 -2.7092 S 0 0 0 0 0 0 0 0 0 0 0 0
0.4938 -3.6080 -0.0881 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8610 0.2880 -1.2041 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2637 -1.7872 -1.2752 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4602 -2.6064 1.6827 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8394 0.6683 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6248 1.2699 -1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2868 1.9095 0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3110 2.4852 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4268 2.9220 0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7770 -0.2872 -0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7243 -1.5714 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6070 -2.4322 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0971 -0.4706 -1.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6809 -2.1416 0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9935 1.4542 -1.6869 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5515 0.9416 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7864 0.2946 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8153 1.1210 0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3137 0.6532 1.9992 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2849 -0.1730 0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5486 0.0063 2.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5931 0.0916 -1.5832 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5265 0.8443 3.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5629 0.2032 0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3496 0.5653 -1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9715 1.6006 -1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9879 1.7095 1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4155 2.3248 0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4434 3.2861 -1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3058 2.2119 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0078 2.9151 1.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0444 3.9385 0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0519 -2.3018 -1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7572 1.9976 -2.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2034 2.1918 -1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8569 1.6314 0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2443 -0.6809 0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9470 -0.3649 2.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7242 1.0248 -2.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1410 -0.6677 -2.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6036 -0.2594 -1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8049 0.0296 3.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9834 1.7954 3.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1769 0.8644 4.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 13 2 0 0 0 0
3 11 1 0 0 0 0
3 14 2 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 34 1 0 0 0 0
5 15 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 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
16 17 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 21 1 0 0 0 0
18 23 1 0 0 0 0
19 20 2 0 0 0 0
19 37 1 0 0 0 0
20 22 1 0 0 0 0
20 24 1 0 0 0 0
21 22 2 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
23 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
4. 国际命名与标识
4.1 IUPAC Name
4-cyclopentyl-2-[(2,5-dimethylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
4.2 InChl
InChI=1S/C19H21N3OS/c1-12-7-8-13(2)15(9-12)11-24-19-21-17(14-5-3-4-6-14)16(10-20)18(23)22-19/h7-9,14H,3-6,11H2,1-2H3,(H,21,22,23)
4.3 InChlKey
QLLWRTHDHRGHQZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)C)CSC2=NC(=C(C(=O)N2)C#N)C3CCCC3
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
