3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
-6.5340 1.6080 -0.1303 S 0 0 0 0 0 0 0 0 0 0 0 0
6.7222 0.1883 0.6546 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7325 -1.1768 -1.1872 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6857 0.6673 0.5659 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1960 -1.3214 0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6459 -0.9099 0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3022 -0.1271 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2168 -2.3046 -0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6483 -2.0755 1.7809 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3140 -0.0208 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8026 1.1565 -0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9036 -0.3173 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9118 2.2002 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0325 0.7230 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5372 1.9856 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6246 0.4861 -0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5606 0.2868 -0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9698 0.0498 -0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5163 -0.7533 -1.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6693 -0.3181 -0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8947 -0.9361 -1.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0223 0.4663 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1110 -0.4895 -0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1459 0.0622 0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6393 0.8702 1.9253 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6637 -0.4101 1.8855 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2584 -1.8139 1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8988 -3.1416 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5326 -1.8162 -1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2248 -2.7320 -0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6863 -2.5615 1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5118 -1.3947 2.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3390 -2.8670 2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2793 -0.4517 -1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3697 0.1152 0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4805 -1.3024 0.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2819 3.1995 -0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8788 2.8124 -0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9035 -1.2312 -2.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3455 -1.5630 -2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5513 0.9834 1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4103 -0.9923 0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6033 0.4368 -0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7260 0.7961 2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3652 1.9243 1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1755 0.5189 2.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 23 1 0 0 0 0
2 24 1 0 0 0 0
3 23 2 0 0 0 0
4 18 2 0 0 0 0
4 22 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
12 14 2 0 0 0 0
12 36 1 0 0 0 0
13 15 2 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
15 38 1 0 0 0 0
16 17 3 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 21 2 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
24 25 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate
4.2 InChl
InChI=1S/C21H21NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-10,13-14H,4,11-12H2,1-3H3
4.3 InChlKey
OGQICQVSFDPSEI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=CN=C(C=C1)C#CC2=CC3=C(C=C2)SCCC3(C)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
