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
1.5946 -2.6407 2.2274 F 0 0 0 0 0 0 0 0 0 0 0 0
0.2081 -0.9990 2.2782 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.9963 -1.8526 -0.1415 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5574 -0.6667 0.2024 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3907 -3.5477 -0.2236 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6384 -3.7903 -1.1109 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9094 2.8229 0.6718 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9461 1.6449 -0.9406 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9082 2.5614 -0.1885 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0215 -1.6921 1.4014 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1600 -2.3869 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0487 -0.8054 0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4657 -2.7681 -1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7553 0.5300 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6642 -0.4043 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7208 1.3697 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3049 -1.3064 0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9983 0.8678 -0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3728 0.8708 -0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6733 -2.4654 -1.7139 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3012 -1.3150 -1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2645 -0.4714 -0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9639 1.8417 0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4523 2.7177 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5749 1.3675 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4270 3.5210 -0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6467 2.9407 -1.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9140 4.0560 1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7747 0.9299 0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5554 -2.3464 0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0828 -3.1644 -2.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2298 -1.0561 -1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2409 -0.8882 -0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1019 1.9174 1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4815 3.1492 -0.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2338 0.9250 -1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2364 4.5652 -1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4469 3.5196 -1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0308 4.0962 2.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8206 4.0841 2.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8996 4.8889 0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
2 10 1 0 0 0 0
3 4 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
4 15 2 0 0 0 0
5 6 1 0 0 0 0
5 11 2 0 0 0 0
6 13 2 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 28 1 0 0 0 0
8 18 1 0 0 0 0
8 27 2 0 0 0 0
9 25 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
13 20 1 0 0 0 0
14 16 1 0 0 0 0
14 29 1 0 0 0 0
15 19 1 0 0 0 0
15 21 1 0 0 0 0
16 18 2 0 0 0 0
16 24 1 0 0 0 0
17 22 2 0 0 0 0
17 30 1 0 0 0 0
18 22 1 0 0 0 0
19 23 2 0 0 0 0
19 25 1 0 0 0 0
20 21 2 0 0 0 0
20 31 1 0 0 0 0
21 32 1 0 0 0 0
22 33 1 0 0 0 0
23 34 1 0 0 0 0
24 26 2 0 0 0 0
24 35 1 0 0 0 0
25 36 1 0 0 0 0
26 27 1 0 0 0 0
26 37 1 0 0 0 0
27 38 1 0 0 0 0
28 39 1 0 0 0 0
28 40 1 0 0 0 0
28 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline
4.2 InChl
InChI=1S/C19H13F2N7/c1-27-11-13(10-23-27)16-6-7-17-24-25-18(28(17)26-16)19(20,21)14-4-5-15-12(9-14)3-2-8-22-15/h2-11H,1H3
4.3 InChlKey
JRWCBEOAFGHNNU-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=C(C=N1)C2=NN3C(=NN=C3C(C4=CC5=C(C=C4)N=CC=C5)(F)F)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
