3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 0 0 0 0 0 0999 V2000
2.5162 -1.4979 -1.6111 S 0 0 0 0 0 0 0 0 0 0 0 0
5.3323 -0.7240 -0.9722 F 0 0 0 0 0 0 0 0 0 0 0 0
4.9153 -0.8446 3.7384 F 0 0 0 0 0 0 0 0 0 0 0 0
3.8970 2.2343 -0.9806 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4701 -2.2403 -2.4140 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1725 -2.0124 -1.4302 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4545 0.1293 -2.1745 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6666 1.9753 0.6896 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9956 3.1063 0.0048 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0532 -3.4630 -1.4855 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5383 -4.1785 -0.4499 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6357 0.7679 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5676 2.0068 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1452 2.0330 -0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2538 0.7962 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3428 1.9670 0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3510 -0.4367 0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8254 1.1164 -1.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4556 1.0650 -1.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2577 3.1917 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6316 3.1633 0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6618 3.0235 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2393 -1.3002 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7222 -1.7281 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5441 2.1479 -0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7152 -0.4312 0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3200 0.7912 0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5789 -0.9320 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4658 -1.5144 1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1985 -2.4562 1.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6288 -2.2674 -1.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1451 -0.7781 1.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0320 -1.3606 2.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3717 -0.9924 2.5231 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6159 -3.6752 0.8003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5710 3.3179 -0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7120 -0.1348 -0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1285 0.2895 -1.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7758 4.1650 0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1508 4.1055 0.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2967 0.4595 -2.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2842 3.8022 0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3028 -1.3430 0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3841 0.8576 0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4197 -1.7979 1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2358 -2.0934 2.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0148 -1.7566 -2.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1878 -0.4909 1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4299 -1.5260 3.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1870 -4.2921 1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6319 3.2477 -0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4855 3.2552 0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1983 4.2800 -0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 7 1 0 0 0 0
1 23 1 0 0 0 0
2 28 1 0 0 0 0
3 34 1 0 0 0 0
4 25 1 0 0 0 0
4 36 1 0 0 0 0
7 18 1 0 0 0 0
7 41 1 0 0 0 0
8 16 2 0 0 0 0
8 27 1 0 0 0 0
9 22 2 0 0 0 0
9 25 1 0 0 0 0
10 11 2 0 0 0 0
10 31 1 0 0 0 0
11 35 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 17 2 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
13 20 1 0 0 0 0
14 19 2 0 0 0 0
14 22 1 0 0 0 0
15 37 1 0 0 0 0
16 21 1 0 0 0 0
17 24 1 0 0 0 0
17 26 1 0 0 0 0
18 19 1 0 0 0 0
18 25 2 0 0 0 0
19 38 1 0 0 0 0
20 21 2 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 42 1 0 0 0 0
23 28 2 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
24 31 2 0 0 0 0
26 27 2 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
28 32 1 0 0 0 0
29 33 2 0 0 0 0
29 45 1 0 0 0 0
30 35 2 0 0 0 0
30 46 1 0 0 0 0
31 47 1 0 0 0 0
32 34 2 0 0 0 0
32 48 1 0 0 0 0
33 34 1 0 0 0 0
33 49 1 0 0 0 0
35 50 1 0 0 0 0
36 51 1 0 0 0 0
36 52 1 0 0 0 0
36 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridin-3-yl]benzenesulfonamide
4.2 InChl
InChI=1S/C25H17F2N5O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)15-2-4-22-20(10-15)19(7-8-28-22)16-6-9-30-31-14-16/h2-14,32H,1H3
4.3 InChlKey
CGBJSGAELGCMKE-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=N1)C2=CC3=C(C=CN=C3C=C2)C4=CN=NC=C4)NS(=O)(=O)C5=C(C=C(C=C5)F)F
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
