3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 43 0 0 0 0 0 0 0999 V2000
-0.6283 1.1115 0.3182 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2757 -0.9047 0.0786 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3323 -0.0550 0.0439 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1059 1.8599 -0.1091 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0724 -2.7418 0.0803 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7782 -1.6611 0.1970 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9153 0.7942 -0.2335 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5014 0.2765 0.7633 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4849 -0.6531 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7215 0.1703 -0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3023 -2.2783 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0427 -0.5724 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6641 -2.1376 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5613 -2.8964 -0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5584 0.6245 -0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3872 0.8613 0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7824 1.5404 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1741 0.4662 0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1700 0.8211 -0.7103 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0639 -0.2350 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9870 0.7060 1.6835 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3674 0.5109 1.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3701 0.5802 -1.7604 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6705 3.1878 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7381 0.3849 -1.6368 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2494 0.2397 -0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6436 -2.5837 -0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6260 -3.9764 -0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0164 2.2973 0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7078 0.9419 -1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4753 -1.2299 -0.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3998 0.7330 2.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8132 0.3917 2.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9405 0.6975 -2.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8686 3.9229 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2135 3.3568 -1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3471 3.2499 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3804 0.3478 -2.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3115 0.0844 -0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 16 1 0 0 0 0
2 3 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 9 2 0 0 0 0
4 7 1 0 0 0 0
4 17 1 0 0 0 0
4 24 1 0 0 0 0
5 6 1 0 0 0 0
5 11 2 0 0 0 0
6 12 2 0 0 0 0
7 20 2 0 0 0 0
8 18 1 0 0 0 0
8 26 2 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
10 17 2 0 0 0 0
10 20 1 0 0 0 0
11 14 1 0 0 0 0
13 14 2 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
15 23 1 0 0 0 0
16 19 2 0 0 0 0
16 21 1 0 0 0 0
17 29 1 0 0 0 0
18 22 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
21 22 2 0 0 0 0
21 32 1 0 0 0 0
22 33 1 0 0 0 0
23 25 2 0 0 0 0
23 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
25 26 1 0 0 0 0
25 38 1 0 0 0 0
26 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]quinoline
4.2 InChl
InChI=1S/C18H13N7S/c1-24-11-13(10-20-24)16-6-7-17-21-22-18(25(17)23-16)26-14-4-5-15-12(9-14)3-2-8-19-15/h2-11H,1H3
4.3 InChlKey
BCZUAADEACICHN-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=C(C=N1)C2=NN3C(=NN=C3SC4=CC5=C(C=C4)N=CC=C5)C=C2
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
