3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 91 0 0 0 0 0 0 0999 V2000
7.5489 1.3709 -0.1765 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.8843 -2.7457 -1.5265 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.0973 5.1157 0.9409 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6416 -1.5905 -2.1136 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7792 -0.5196 -0.2789 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0701 1.5107 -0.1097 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.4549 -1.6076 -0.1560 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0649 3.7477 -0.2282 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4065 1.8286 -0.1637 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3908 4.0263 -0.2570 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7703 -0.0988 -0.0974 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0721 -4.5968 -0.0872 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5472 -4.0140 2.1611 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7471 0.4438 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5501 -0.2837 0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3006 1.2416 -1.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4230 0.6892 1.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1691 2.2108 -0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2423 -1.2740 0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9071 0.1548 -0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3270 -2.2823 0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9917 -0.8535 -1.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7826 2.0614 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4875 -2.5705 -0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7241 1.3656 -0.7288 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5655 3.3209 0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5513 1.9297 -0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2900 3.8851 0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9284 0.0154 -1.3353 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7683 3.1894 -0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3496 3.1730 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2545 5.1566 2.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9069 -2.3749 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9582 -1.0965 0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6526 1.3115 -0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1047 -3.3711 0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0130 -4.0795 -1.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8154 -3.4765 -2.7679 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1970 -0.8057 1.5886 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3325 -3.0760 1.6031 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6066 3.4418 -0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8005 2.0765 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3909 -1.7955 2.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2803 -5.5209 0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5286 -5.2337 1.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1452 1.1490 0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1699 -1.0422 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8015 -0.7929 1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9626 0.5619 -1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1013 1.8628 -1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7292 1.3441 1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5566 0.1127 1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8132 2.6760 -1.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5475 3.0119 -0.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6252 -0.6018 1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4426 -1.8763 1.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6121 0.6229 -1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3365 0.9318 -0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8967 -3.0507 -0.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6755 -2.7881 1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6038 -1.5313 -2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8318 -0.3029 -1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3465 -2.0575 -0.9803 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1196 -3.3142 -1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8620 -3.0990 0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3828 3.8695 0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3445 1.3854 -1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1357 -0.7251 -0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0435 -0.3232 -1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7593 0.0319 -2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0853 4.7581 -0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1897 4.6168 2.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5473 4.7307 2.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3947 6.2023 2.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5641 -0.4445 -0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6444 -4.3046 -1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4953 -4.9993 -0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6631 -3.7823 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3614 -3.5537 -3.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9398 -2.8431 -2.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4786 -4.4827 -2.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2194 0.1743 2.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4395 4.1375 -0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8006 -1.5544 3.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2731 -6.4987 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8881 -5.9698 2.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
1 42 1 0 0 0 0
2 4 2 0 0 0 0
2 33 1 0 0 0 0
2 37 1 0 0 0 0
2 38 1 0 0 0 0
3 28 1 0 0 0 0
3 32 1 0 0 0 0
5 14 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
6 23 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
7 24 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
8 71 1 0 0 0 0
9 31 1 0 0 0 0
9 35 2 0 0 0 0
10 31 2 0 0 0 0
10 41 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
11 75 1 0 0 0 0
12 36 2 0 0 0 0
12 44 1 0 0 0 0
13 40 2 0 0 0 0
13 45 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 46 1 0 0 0 0
15 17 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 18 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 21 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 22 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 25 1 0 0 0 0
23 26 2 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 27 2 0 0 0 0
25 29 1 0 0 0 0
26 28 1 0 0 0 0
26 66 1 0 0 0 0
27 30 1 0 0 0 0
27 67 1 0 0 0 0
28 30 2 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
33 34 2 0 0 0 0
33 36 1 0 0 0 0
34 39 1 0 0 0 0
35 42 1 0 0 0 0
36 40 1 0 0 0 0
37 76 1 0 0 0 0
37 77 1 0 0 0 0
37 78 1 0 0 0 0
38 79 1 0 0 0 0
38 80 1 0 0 0 0
38 81 1 0 0 0 0
39 43 2 0 0 0 0
39 82 1 0 0 0 0
40 43 1 0 0 0 0
41 42 2 0 0 0 0
41 83 1 0 0 0 0
43 84 1 0 0 0 0
44 45 2 0 0 0 0
44 85 1 0 0 0 0
45 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
4.2 InChl
InChI=1S/C32H41BrN9O2P/c1-21-18-26(28(44-3)19-27(21)42-12-8-22(9-13-42)41-16-14-40(2)15-17-41)38-32-36-20-23(33)31(39-32)37-25-7-6-24-29(35-11-10-34-24)30(25)45(4,5)43/h6-7,10-11,18-20,22H,8-9,12-17H2,1-5H3,(H2,36,37,38,39)
4.3 InChlKey
ZYSKXRAGBGLELB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1N2CCC(CC2)N3CCN(CC3)C)OC)NC4=NC=C(C(=N4)NC5=C(C6=NC=CN=C6C=C5)P(=O)(C)C)Br
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
