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
0.7441 -4.4251 -0.3052 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.2702 0.8877 0.2805 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.0852 0.2375 0.0098 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9268 -1.7516 0.1053 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4484 -1.9467 0.1100 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8814 2.1893 0.3428 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8927 0.3143 0.4022 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6284 2.5387 -0.0956 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0201 -0.5314 0.1861 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5794 -2.1821 -0.2318 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0163 3.0688 0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6330 3.6116 -0.8635 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8849 4.5266 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9666 0.7929 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3432 0.1327 0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4571 1.6783 0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0157 1.1827 -0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1692 2.7021 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7486 0.0470 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0516 -0.7886 0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3002 3.5406 -0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5569 -1.3060 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1724 -1.6710 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5691 -0.5150 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3681 -0.5512 0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5140 -2.9100 -0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5508 -1.7470 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1241 -2.9400 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2759 -4.1850 -0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6915 2.8215 1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7118 3.6997 -0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1713 3.3686 -1.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9224 4.8976 -0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4606 5.2318 0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9630 2.6112 0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6000 -0.8699 0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7008 0.2128 1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6963 1.8545 1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3772 1.7963 0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1022 1.0606 -0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7427 1.0080 -1.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8216 2.5922 -1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8872 3.7065 0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0446 4.5512 -0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0322 3.4525 -1.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3881 3.4458 -0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3238 0.1773 -0.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3091 -0.0987 1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4733 -3.1792 -0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5493 -1.8787 -0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9400 -4.3606 0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6724 -5.0892 -0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8617 -4.1240 -1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 19 1 0 0 0 0
2 25 1 0 0 0 0
3 14 2 0 0 0 0
4 24 1 0 0 0 0
4 27 1 0 0 0 0
5 20 2 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
6 35 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 20 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
8 21 1 0 0 0 0
9 25 2 0 0 0 0
9 27 1 0 0 0 0
10 22 1 0 0 0 0
10 49 1 0 0 0 0
10 50 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 19 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 22 2 0 0 0 0
20 24 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
23 25 1 0 0 0 0
23 26 2 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
27 28 2 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-amino-5-chloro-N-cyclopropyl-4-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]thieno[2,3-b]pyridine-2-carboxamide
4.2 InChl
InChI=1S/C19H24ClN5O3S/c1-10-13-15(21)16(17(27)22-11-3-4-11)29-19(13)23-18(14(10)20)28-9-12(26)25-7-5-24(2)6-8-25/h11H,3-9,21H2,1-2H3,(H,22,27)
4.3 InChlKey
TYTGOXSAAQWLPJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C(=C(SC2=NC(=C1Cl)OCC(=O)N3CCN(CC3)C)C(=O)NC4CC4)N
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
