3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 0 0 0 0 0 0999 V2000
-3.2994 1.2549 0.4435 S 0 0 0 0 0 0 0 0 0 0 0 0
7.4669 0.3165 -0.8018 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1975 -2.1339 0.2474 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5861 -0.4263 0.1231 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4381 -0.9266 -0.3553 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7133 2.4148 0.2645 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0370 -1.1257 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3775 -1.1232 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8301 -0.4275 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2872 -0.4061 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0384 -2.5182 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3768 -2.5163 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4194 0.0485 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8311 -3.2138 0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9781 0.0564 0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9733 1.2986 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8843 -0.9503 0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2130 -0.3013 -0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7224 1.3153 0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7862 -0.0768 -0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2393 0.6435 -0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7484 2.2600 0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0069 1.9242 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5958 1.0482 -0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0177 2.2343 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4697 1.3310 -0.7702 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7749 0.6544 -0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9668 -3.0839 0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2674 -3.1262 0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4784 0.5790 0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8327 -4.2986 0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4031 -1.2938 -0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7728 1.6072 1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2027 -1.0227 -0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5698 3.2542 1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7586 2.7053 0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6556 0.9962 -0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6313 3.1244 0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1973 2.1859 -1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3806 0.8984 -1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7081 1.6291 0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 16 1 0 0 0 0
2 21 1 0 0 0 0
2 26 1 0 0 0 0
3 17 2 0 0 0 0
4 8 1 0 0 0 0
4 17 1 0 0 0 0
4 30 1 0 0 0 0
5 10 2 0 0 0 0
5 13 1 0 0 0 0
6 16 1 0 0 0 0
6 25 2 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
9 27 1 0 0 0 0
11 14 2 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
13 16 2 0 0 0 0
13 20 1 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
18 21 1 0 0 0 0
18 32 1 0 0 0 0
19 22 2 0 0 0 0
19 33 1 0 0 0 0
20 24 2 0 0 0 0
20 34 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
24 25 1 0 0 0 0
24 37 1 0 0 0 0
25 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-methoxy-N-[3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]benzamide
4.2 InChl
InChI=1S/C20H15N3O2S/c1-25-16-8-3-5-13(12-16)18(24)22-15-7-2-6-14(11-15)19-23-17-9-4-10-21-20(17)26-19/h2-12H,1H3,(H,22,24)
4.3 InChlKey
FHUQJHXYDFDWJO-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC(=C1)C(=O)NC2=CC=CC(=C2)C3=NC4=C(S3)N=CC=C4
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
