3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
-5.6281 1.2601 -0.2145 S 0 0 2 0 0 0 0 0 0 0 0 0
-5.8667 2.3206 0.8194 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7410 0.8779 -0.1462 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6748 -1.3487 0.3060 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4266 -1.0651 0.2375 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7027 1.2815 -0.2357 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1461 -1.6710 -0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6573 -1.4383 -0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3077 -0.3823 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2340 -0.3025 0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6730 -2.6626 -1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9667 -2.3498 1.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8556 0.9176 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8980 -0.4910 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0068 2.0412 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0669 0.6303 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6227 1.8989 -0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3527 0.4704 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5461 0.3359 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9671 0.1756 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6345 -0.1252 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7707 -1.1803 0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0381 1.0944 -0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0752 -0.2878 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2143 -2.3566 -0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8285 -1.2411 -1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3247 -0.2875 0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9891 -0.3734 1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6902 -2.1950 -2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6556 -3.0281 -1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3219 -3.5459 -1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9318 -2.6722 1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2241 -1.6749 2.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5975 -3.2420 1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4338 -1.4748 -0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4197 3.0476 -0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9965 2.7874 -0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1322 -2.1834 0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6081 1.9999 -0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7138 0.7541 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
3 24 1 0 0 0 0
3 40 1 0 0 0 0
4 24 2 0 0 0 0
5 20 1 0 0 0 0
5 22 2 0 0 0 0
6 20 2 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 11 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
14 16 2 0 0 0 0
14 35 1 0 0 0 0
15 17 2 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
17 37 1 0 0 0 0
18 19 3 0 0 0 0
19 20 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-(4,4-dimethyl-1-oxo-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-5-carboxylic acid
4.2 InChl
InChI=1S/C18H16N2O3S/c1-18(2)7-8-24(23)15-5-3-12(9-14(15)18)4-6-16-19-10-13(11-20-16)17(21)22/h3,5,9-11H,7-8H2,1-2H3,(H,21,22)
4.3 InChlKey
NENFGFHRYIOMTM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CCS(=O)C2=C1C=C(C=C2)C#CC3=NC=C(C=N3)C(=O)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
