3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 45 0 0 0 0 0 0 0999 V2000
1.3323 1.8626 0.1269 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.8163 0.1308 0.3436 S 0 0 0 0 0 0 0 0 0 0 0 0
4.4523 0.0912 -1.1331 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9924 -2.6014 0.2655 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6910 0.5892 -0.9787 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3572 -2.3750 0.3900 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3827 0.2130 -1.7989 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0632 -0.3859 0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3554 0.1398 0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9209 0.6582 0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4787 -0.6949 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8092 -0.1612 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3495 0.5315 0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0819 -1.7816 0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3690 1.9156 0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2205 -2.0534 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6886 0.1960 1.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1044 0.4385 -0.8052 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8297 0.6510 0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9703 0.5026 1.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5086 0.3145 -0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1101 0.2878 0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9446 -0.1188 -2.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3580 0.3806 1.7176 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0847 1.1572 0.9296 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6137 0.1120 -1.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8761 2.8715 0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0303 -2.7779 0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5280 0.1366 2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6252 0.4593 -1.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3842 0.5737 2.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0823 0.5350 -2.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7229 0.1241 -3.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6606 -1.1687 -2.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8358 0.3584 2.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2122 -1.8469 0.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4060 -3.3853 0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9331 0.5405 0.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0498 1.1467 2.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2710 2.1878 0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4589 0.0216 -2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 15 1 0 0 0 0
2 22 1 0 0 0 0
2 26 1 0 0 0 0
3 5 1 0 0 0 0
3 12 1 0 0 0 0
3 23 1 0 0 0 0
4 14 2 0 0 0 0
4 16 1 0 0 0 0
5 19 2 0 0 0 0
6 14 1 0 0 0 0
6 36 1 0 0 0 0
6 37 1 0 0 0 0
7 21 1 0 0 0 0
7 26 2 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
10 13 1 0 0 0 0
10 15 2 0 0 0 0
11 12 1 0 0 0 0
11 16 2 0 0 0 0
12 17 2 0 0 0 0
13 18 2 0 0 0 0
13 20 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 19 1 0 0 0 0
17 29 1 0 0 0 0
18 21 1 0 0 0 0
18 30 1 0 0 0 0
19 25 1 0 0 0 0
20 24 2 0 0 0 0
20 31 1 0 0 0 0
21 22 2 0 0 0 0
22 24 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
24 35 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
25 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-(1,3-benzothiazol-5-yl)-7-(2,5-dimethylpyrazol-3-yl)thieno[3,2-c]pyridin-4-amine
4.2 InChl
InChI=1S/C19H15N5S2/c1-10-5-15(24(2)23-10)12-7-21-19(20)17-13(8-25-18(12)17)11-3-4-16-14(6-11)22-9-26-16/h3-9H,1-2H3,(H2,20,21)
4.3 InChlKey
BPKSNNJTKPIZKR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NN(C(=C1)C2=CN=C(C3=C2SC=C3C4=CC5=C(C=C4)SC=N5)N)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
