3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 74 0 0 0 0 0 0 0999 V2000
6.3400 -0.4475 -0.9571 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.0485 2.4478 2.1807 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.0700 5.2960 1.2725 F 0 0 0 0 0 0 0 0 0 0 0 0
1.5710 4.5270 -3.0971 F 0 0 0 0 0 0 0 0 0 0 0 0
7.6052 -0.7756 -0.3377 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9984 0.9110 -1.3170 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0536 4.3385 0.2745 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2362 1.0250 2.1744 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5467 3.2969 3.1946 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0752 -1.0991 -0.0039 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9114 -2.7053 0.9994 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8674 -5.2445 -1.0722 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7555 2.6786 2.1449 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8479 2.5288 -0.9245 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7099 -0.9961 -0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3266 -2.4587 0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6689 -1.3575 0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2546 -2.7917 1.5894 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8921 -3.0582 1.9867 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1570 -1.4609 -2.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6579 -3.4980 1.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3553 -3.8595 0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5612 -4.2895 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5666 -3.3960 -0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4585 -1.1468 -0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7188 -3.9238 -0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4445 -2.0119 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3303 0.2775 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7117 -5.6508 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5961 -1.6597 -1.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7172 -3.0358 -1.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4981 2.1520 1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6034 0.7774 0.8637 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8738 -6.0731 -0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9282 1.1869 -1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1331 2.9774 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4366 3.0755 0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3651 4.4433 0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8912 2.1979 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7484 4.9336 -0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2743 2.6883 -1.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2029 4.0561 -1.8983 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7295 5.1242 -0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5257 0.0278 -0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6050 -1.6750 -1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3163 -3.2085 -0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3034 -2.4880 1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6937 -0.6106 1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6789 -1.3032 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4399 -3.8092 1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3437 -2.1116 2.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6954 -2.2348 2.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2387 -3.9019 2.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9697 -1.1950 -3.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2531 -2.5152 -2.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2098 -1.2482 -2.8977 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5373 -1.6151 0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9549 -6.3718 0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4280 -1.0318 -1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6206 -3.4138 -1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1526 0.1164 1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0471 -7.1256 -0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0849 3.5943 2.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4904 0.8882 -1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9505 1.1286 -0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6922 5.9983 -1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6273 2.0051 -2.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 6.1775 -0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8073 4.9314 -0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3161 4.9519 -1.6993 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 10 1 0 0 0 0
1 20 1 0 0 0 0
2 8 2 0 0 0 0
2 9 2 0 0 0 0
2 13 1 0 0 0 0
2 37 1 0 0 0 0
3 38 1 0 0 0 0
4 42 1 0 0 0 0
7 36 1 0 0 0 0
7 43 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
12 26 2 0 0 0 0
12 34 1 0 0 0 0
13 32 1 0 0 0 0
13 63 1 0 0 0 0
14 35 2 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 21 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 22 3 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 29 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
25 30 1 0 0 0 0
26 31 1 0 0 0 0
27 57 1 0 0 0 0
28 33 2 0 0 0 0
28 35 1 0 0 0 0
29 34 2 0 0 0 0
29 58 1 0 0 0 0
30 31 2 0 0 0 0
30 59 1 0 0 0 0
31 60 1 0 0 0 0
32 33 1 0 0 0 0
32 36 2 0 0 0 0
33 61 1 0 0 0 0
34 62 1 0 0 0 0
35 64 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
38 40 1 0 0 0 0
39 41 2 0 0 0 0
39 65 1 0 0 0 0
40 42 2 0 0 0 0
40 66 1 0 0 0 0
41 42 1 0 0 0 0
41 67 1 0 0 0 0
43 68 1 0 0 0 0
43 69 1 0 0 0 0
43 70 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-[3-(4-methylsulfonylpiperazin-1-yl)prop-1-ynyl]quinolin-6-yl]pyridin-3-yl]benzenesulfonamide
4.2 InChl
InChI=1S/C29H27F2N5O5S2/c1-41-29-27(34-43(39,40)28-8-6-23(30)18-25(28)31)17-22(19-33-29)21-5-7-26-24(16-21)20(9-10-32-26)4-3-11-35-12-14-36(15-13-35)42(2,37)38/h5-10,16-19,34H,11-15H2,1-2H3
4.3 InChlKey
BBRINJUWZRLWKK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=N1)C2=CC3=C(C=CN=C3C=C2)C#CCN4CCN(CC4)S(=O)(=O)C)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
