3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
-3.8224 -2.6409 -0.2123 S 0 0 0 0 0 0 0 0 0 0 0 0
0.7993 2.0672 -0.2382 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5455 2.8756 1.4640 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2662 -2.2457 -2.2348 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7828 -1.3909 0.9528 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8720 -0.2132 -0.7550 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7525 -0.3655 1.1167 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0805 0.8738 0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5732 -0.9394 0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0792 0.9059 -0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7715 -1.3575 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8024 -1.3284 -0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2633 2.0646 0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5728 -1.0825 1.6888 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4539 2.0562 -1.4812 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0388 -1.8638 -0.9486 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8093 -1.6180 1.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0422 -2.0086 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6953 3.1720 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8244 3.0391 -1.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7703 -0.1099 2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7222 -2.2171 1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6060 -0.1685 -1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0324 -1.2275 -1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4062 -0.7821 2.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4834 2.3724 -1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3801 1.7617 -2.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8084 2.9277 -1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5908 -1.7304 2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0099 -2.4242 -0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1546 4.1089 -0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1003 3.1694 0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5310 3.8683 -0.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3618 2.0968 -0.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4334 3.0225 -2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1722 -2.5926 -2.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 13 1 0 0 0 0
2 19 1 0 0 0 0
3 13 2 0 0 0 0
4 16 1 0 0 0 0
4 36 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 22 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
12 16 1 0 0 0 0
12 24 1 0 0 0 0
14 17 2 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 18 2 0 0 0 0
17 18 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
19 20 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 4-(3-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
4.2 InChl
InChI=1S/C14H16N2O3S/c1-3-19-13(18)11-8(2)15-14(20)16-12(11)9-5-4-6-10(17)7-9/h4-7,12,17H,3H2,1-2H3,(H2,15,16,20)
4.3 InChlKey
LOBCDGHHHHGHFA-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(NC(=S)NC1C2=CC(=CC=C2)O)C
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
