3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 66 0 0 0 0 0 0 0999 V2000
5.8608 -2.1394 0.0556 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.3507 2.7205 -0.7001 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5272 -3.9713 0.3077 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5463 4.1622 -0.7468 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5041 1.8449 -0.5546 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4427 0.3884 -0.2787 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5510 2.2942 0.0096 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0177 -3.0347 -0.5511 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5233 -0.0472 0.2645 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7411 -1.5421 -0.1445 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1668 -3.8804 -0.5426 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4681 2.2406 -2.0814 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0930 0.5754 1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5407 1.5207 -1.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5244 1.0849 0.8419 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9900 2.0010 -1.3149 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3394 -0.4696 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9166 2.8028 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4749 -1.8099 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1038 0.0156 -0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3747 -2.6649 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0036 -0.8394 -0.8399 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1390 -2.1797 -0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3636 -2.8081 -0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2381 2.3500 0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9398 1.0325 0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2994 -4.2986 1.6767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0715 -1.3607 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6459 3.4054 1.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0488 0.7702 1.9883 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9992 -2.3755 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7551 3.1430 2.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4563 1.8255 2.6818 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4840 -3.6272 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1745 2.8708 -2.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1347 -0.3585 1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5101 1.2917 1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9065 2.3455 -0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2018 1.2328 -2.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9393 1.3034 1.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1418 0.2933 0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5907 1.2389 -1.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0055 2.9038 -1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5892 2.0786 -0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9314 3.7252 -0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3220 3.0556 0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4363 -2.2039 0.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9603 1.0540 -1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0751 -0.4266 -1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2502 -4.0217 -0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4392 -5.3762 1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0166 -3.7777 2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2769 -4.0432 1.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3919 0.1691 -0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8544 4.4420 1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8091 -0.2460 2.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2934 3.9644 2.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7647 1.6216 3.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5955 1.2852 -2.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1234 -4.4974 -0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0053 2.8341 -3.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3693 2.3229 -1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1571 3.9182 -2.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 4 2 0 0 0 0
2 5 2 0 0 0 0
2 12 1 0 0 0 0
2 25 1 0 0 0 0
3 21 1 0 0 0 0
3 27 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 18 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
8 50 1 0 0 0 0
9 26 1 0 0 0 0
9 28 1 0 0 0 0
9 54 1 0 0 0 0
10 24 1 0 0 0 0
10 28 2 0 0 0 0
11 24 2 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 59 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 21 1 0 0 0 0
19 47 1 0 0 0 0
20 22 2 0 0 0 0
20 48 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
25 26 1 0 0 0 0
25 29 2 0 0 0 0
26 30 2 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 31 1 0 0 0 0
29 32 1 0 0 0 0
29 55 1 0 0 0 0
30 33 1 0 0 0 0
30 56 1 0 0 0 0
31 34 2 0 0 0 0
32 33 2 0 0 0 0
32 57 1 0 0 0 0
33 58 1 0 0 0 0
34 60 1 0 0 0 0
35 61 1 0 0 0 0
35 62 1 0 0 0 0
35 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
4.2 InChl
InChI=1S/C23H28BrN7O3S/c1-25-35(32,33)21-7-5-4-6-19(21)27-22-17(24)15-26-23(29-22)28-18-9-8-16(14-20(18)34-3)31-12-10-30(2)11-13-31/h4-9,14-15,25H,10-13H2,1-3H3,(H2,26,27,28,29)
4.3 InChlKey
FTSDLONCFCQDGA-UHFFFAOYSA-N
4.4 Canonical SMILES
CNS(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=C2Br)NC3=C(C=C(C=C3)N4CCN(CC4)C)OC
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
