3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
7.4804 0.9017 0.0344 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.9832 -3.3934 -1.7797 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0728 4.9073 0.2057 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0314 -3.4897 -2.7791 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9424 -2.3911 -1.9104 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7806 -0.6318 -0.1961 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9660 1.2111 -0.1505 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.4687 -1.6491 0.1162 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2201 3.2793 -0.6048 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5101 1.3860 -0.1176 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5525 3.4950 -0.6398 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8266 -0.5155 0.3744 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6952 -3.3052 -0.2104 N 0 0 1 0 0 0 0 0 0 0 0 0
-5.6309 0.1614 0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3457 1.2656 -0.7858 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3918 -0.7237 0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1186 2.0873 -0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1704 0.1043 0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0906 -1.6771 0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9512 0.2256 -0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2985 -2.5071 0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1583 -0.6054 -0.8683 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6712 1.7314 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6193 -2.4416 -0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4312 3.0743 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6209 0.9069 -0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1411 3.5927 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6692 1.4253 -0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9092 2.7681 -0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4016 5.2277 1.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4891 2.6917 -0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7422 0.8550 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7525 2.8993 -0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9828 -1.3592 1.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9101 1.5702 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9101 -2.7239 0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2096 -0.8151 2.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0638 -3.5444 1.5807 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6608 -4.3736 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2904 -3.0004 2.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3634 -1.6357 2.8860 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1855 -4.9841 -1.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8469 0.6359 1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1841 0.8318 -1.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1632 1.9883 -0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5163 -1.4766 1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1802 -1.2546 -0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9105 2.7939 -1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3393 2.6674 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3050 0.5134 1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3037 -0.5657 0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2834 -1.2452 1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2718 -2.3950 0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2056 0.7972 0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7898 0.9342 -1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0453 -3.0675 -0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5226 -3.2416 1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0186 0.0663 -0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9589 -1.0454 -1.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5017 -1.8035 -0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8749 -3.1897 0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4360 -2.9604 -1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2278 3.7358 0.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7922 -0.1360 -0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4434 0.7583 -1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2649 4.2880 -0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5628 6.3071 1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3199 4.7178 1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4209 4.9552 2.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6051 3.5528 -0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5628 -1.0061 -0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9928 -4.6103 1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2569 0.2418 2.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1457 -5.2895 0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2837 -4.0270 1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3314 -4.5944 -0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6322 -3.6393 3.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7633 -1.2129 3.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6981 -5.1461 -2.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9307 -5.7641 -1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4306 -4.9840 -0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
1 35 1 0 0 0 0
2 4 2 0 0 0 0
2 5 2 0 0 0 0
2 13 1 0 0 0 0
2 42 1 0 0 0 0
3 27 1 0 0 0 0
3 30 1 0 0 0 0
6 14 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 23 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
8 24 1 0 0 0 0
9 29 1 0 0 0 0
9 31 1 0 0 0 0
9 66 1 0 0 0 0
10 31 1 0 0 0 0
10 32 2 0 0 0 0
11 31 2 0 0 0 0
11 33 1 0 0 0 0
12 32 1 0 0 0 0
12 34 1 0 0 0 0
12 71 1 0 0 0 0
13 36 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 43 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 22 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 27 1 0 0 0 0
25 63 1 0 0 0 0
26 28 2 0 0 0 0
26 64 1 0 0 0 0
27 29 2 0 0 0 0
28 29 1 0 0 0 0
28 65 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
32 35 1 0 0 0 0
33 35 2 0 0 0 0
33 70 1 0 0 0 0
34 36 1 0 0 0 0
34 37 2 0 0 0 0
36 38 2 0 0 0 0
37 41 1 0 0 0 0
37 73 1 0 0 0 0
38 40 1 0 0 0 0
38 72 1 0 0 0 0
39 74 1 0 0 0 0
39 75 1 0 0 0 0
39 76 1 0 0 0 0
40 41 2 0 0 0 0
40 77 1 0 0 0 0
41 78 1 0 0 0 0
42 79 1 0 0 0 0
42 80 1 0 0 0 0
42 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
4.2 InChl
InChI=1S/C29H39ClN8O3S/c1-35-15-17-38(18-16-35)21-11-13-37(14-12-21)22-9-10-25(27(19-22)41-3)33-29-31-20-23(30)28(34-29)32-24-7-5-6-8-26(24)36(2)42(4,39)40/h5-10,19-21H,11-18H2,1-4H3,(H2,31,32,33,34)
4.3 InChlKey
OZRNZXPMNJNRPE-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C2CCN(CC2)C3=CC(=C(C=C3)NC4=NC=C(C(=N4)NC5=CC=CC=C5N(C)S(=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
