3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 0 0 0 0 0 0999 V2000
5.1818 2.8708 0.0160 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.8858 -2.4723 0.7653 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.1842 3.5310 -0.6952 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5236 -2.6881 2.0506 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9589 -3.4817 -0.2724 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5694 -0.8266 0.2959 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6734 -2.7442 0.0611 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8730 1.3793 -0.2073 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6186 3.0484 0.3355 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3174 0.4857 -0.0195 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3374 1.7660 0.1575 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2574 -1.9897 1.0430 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4417 4.1698 0.2921 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3422 -2.0810 -0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9700 -0.3993 0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2718 -3.1790 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8464 -1.5514 0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5784 0.1614 0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5554 -3.8201 0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3452 -0.1795 0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3504 0.7919 0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8812 2.2974 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6154 2.0566 0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7894 2.9921 0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9127 -0.7328 -0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3667 -1.9480 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6847 1.7486 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5023 3.7062 -1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0446 -0.7169 -1.6798 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9525 -3.1475 -0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4686 2.8841 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6305 -1.9164 -2.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0844 -3.1316 -1.7467 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7856 4.0786 0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5535 -0.9615 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3084 -2.4295 -0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5187 -1.9152 -1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3238 -0.0493 -0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0660 0.4340 1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9752 -3.4551 1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1400 -4.0675 -0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8923 -1.2223 0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6002 -1.7746 1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6039 -3.5076 0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3446 -4.1260 1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4526 -4.6978 -0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1446 -1.1586 1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4008 0.5344 1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9744 3.9972 0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1675 0.4282 0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5862 4.7320 -1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2480 3.5729 -0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6960 3.0283 -2.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1259 -1.2284 1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6864 0.2155 -2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2849 -4.1038 -0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9562 -1.9042 -3.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7596 -4.0655 -2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3047 5.0318 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6194 -1.1194 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0569 -0.7245 -0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4226 -0.1639 0.8383 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 35 1 0 0 0 0
3 22 1 0 0 0 0
3 28 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 18 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
7 19 1 0 0 0 0
8 18 2 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
9 49 1 0 0 0 0
10 25 1 0 0 0 0
10 27 1 0 0 0 0
10 50 1 0 0 0 0
11 24 1 0 0 0 0
11 27 2 0 0 0 0
12 26 1 0 0 0 0
12 54 1 0 0 0 0
13 24 2 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 20 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 21 2 0 0 0 0
20 47 1 0 0 0 0
21 23 1 0 0 0 0
21 48 1 0 0 0 0
22 23 2 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 31 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 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 59 1 0 0 0 0
35 60 1 0 0 0 0
35 61 1 0 0 0 0
35 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[[5-chloro-2-[[2-methoxy-6-(4-methylpiperazin-1-yl)pyridin-3-yl]amino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
4.2 InChl
InChI=1S/C22H27ClN8O3S/c1-30-10-12-31(13-11-30)19-9-8-18(21(27-19)34-2)26-22-24-14-15(23)20(28-22)25-16-6-4-5-7-17(16)29-35(3,32)33/h4-9,14,29H,10-13H2,1-3H3,(H2,24,25,26,28)
4.3 InChlKey
KVGQFDSHCXICPE-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C2=NC(=C(C=C2)NC3=NC=C(C(=N3)NC4=CC=CC=C4NS(=O)(=O)C)Cl)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
