3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 0 0 0 0 0 0999 V2000
-1.2697 -1.4503 -1.9427 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0030 1.9984 0.0814 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5623 0.1871 -0.6617 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5174 1.7137 -1.7484 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7402 0.4539 1.6432 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2515 -1.7348 -0.5458 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2425 1.4608 0.1675 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0695 -0.6276 0.9973 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1433 -2.4239 0.4486 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1752 -0.0275 0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8888 -1.2855 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4908 -0.5049 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4984 0.3780 0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8461 1.2390 2.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1211 0.8922 0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8866 -0.1518 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1224 0.9416 1.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9533 -2.0940 -0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4632 -1.7608 -0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4032 0.9512 -0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7517 1.2657 -0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0939 0.1681 2.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7537 -0.9020 0.8511 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2641 -0.0888 1.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4248 0.4282 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3937 1.1898 -0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5354 0.4519 0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3346 2.4382 -1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6493 -2.2680 -1.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3964 -2.7135 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5631 -0.6104 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4241 2.4859 -2.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7403 1.3550 0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6113 2.3048 2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9413 1.0259 3.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5927 -0.4636 2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7994 -3.0883 -1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7626 1.5689 -1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9588 -0.2334 3.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4151 -1.7737 1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0073 -0.6973 1.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5945 0.6462 0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1830 3.3468 -0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4091 2.3080 -1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8700 2.5751 -2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5502 -2.3773 -1.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0992 -3.2577 0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3986 -0.7002 -0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9512 -0.1241 0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2005 -1.6244 0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2626 3.3708 -1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5128 1.8820 -2.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6723 2.8273 -3.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 29 1 0 0 0 0
2 15 2 0 0 0 0
3 25 1 0 0 0 0
3 31 1 0 0 0 0
4 26 1 0 0 0 0
4 32 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 36 1 0 0 0 0
6 12 2 0 0 0 0
6 18 1 0 0 0 0
7 17 2 0 0 0 0
7 26 1 0 0 0 0
8 23 1 0 0 0 0
8 27 2 0 0 0 0
9 19 2 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
10 15 1 0 0 0 0
11 18 2 0 0 0 0
11 19 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
13 33 1 0 0 0 0
14 17 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
16 20 1 0 0 0 0
16 23 2 0 0 0 0
17 22 1 0 0 0 0
18 37 1 0 0 0 0
20 21 2 0 0 0 0
20 38 1 0 0 0 0
21 27 1 0 0 0 0
21 28 1 0 0 0 0
22 24 2 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
24 25 1 0 0 0 0
24 41 1 0 0 0 0
25 26 2 0 0 0 0
27 42 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
29 30 2 0 0 0 0
29 46 1 0 0 0 0
30 47 1 0 0 0 0
31 48 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
32 51 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(5,6-dimethoxypyridin-2-yl)methyl]-2-(5-methylpyridin-3-yl)-5-(1,3-thiazol-2-yl)pyridine-4-carboxamide
4.2 InChl
InChI=1S/C23H21N5O3S/c1-14-8-15(11-24-10-14)19-9-17(18(13-26-19)23-25-6-7-32-23)21(29)27-12-16-4-5-20(30-2)22(28-16)31-3/h4-11,13H,12H2,1-3H3,(H,27,29)
4.3 InChlKey
VSOUDUXMPUHJEU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CN=C1)C2=NC=C(C(=C2)C(=O)NCC3=NC(=C(C=C3)OC)OC)C4=NC=CS4
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
