3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 84 0 0 0 0 0 0 0999 V2000
7.1718 -1.7311 -0.1866 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.5061 -6.1091 -0.7979 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7784 4.7708 0.7829 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4356 -4.3350 0.8495 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3374 5.1386 -0.8241 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1575 -3.5768 -0.2869 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9565 3.3257 0.2894 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8955 -4.5162 -0.2793 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8381 3.5995 0.2698 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1493 -1.8099 -0.1669 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6122 2.8480 0.1925 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8706 0.5233 0.0120 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7897 1.9775 0.1107 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4720 -5.0005 -0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2701 -2.6265 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5954 4.6362 0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8159 2.1420 0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8551 -5.1857 -1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5037 -3.2835 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9864 4.4916 1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1662 2.4941 -0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1648 -3.1402 -0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5687 3.2101 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1743 -5.0712 -0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2109 3.8406 0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1567 -3.9581 0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2071 4.2384 -0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4968 -1.8849 -0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0453 2.0659 0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4809 -3.5209 0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5970 4.1227 -0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1881 -4.3225 0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0181 2.8777 -0.6304 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8210 -1.4475 -0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8132 -2.2655 -0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4351 1.9499 0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2110 2.9784 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7157 -0.5250 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4664 1.7277 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6910 -4.2051 2.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6221 5.0753 -2.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0903 -0.4037 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5759 0.8846 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7401 -5.4962 -1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4395 -5.4836 0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5065 -2.2663 -1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0067 -1.7584 0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6724 5.1159 -0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0025 5.2876 1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9660 1.7340 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3544 1.3609 -0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8841 -4.7536 -2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0840 -6.2524 -1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3032 -3.5559 1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3345 -2.5719 0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9180 4.0623 2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4585 5.4752 1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0303 2.8083 -1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8078 1.6081 -0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9208 -4.9349 0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2486 5.1341 -0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2481 -1.2343 -1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5291 1.2586 1.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4553 -3.3852 0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7983 -4.1254 1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0926 -4.9300 0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0611 1.9027 -0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5887 2.7796 -1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0390 3.2573 -0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0415 -0.4879 -1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8698 1.0681 1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8098 -2.5496 0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1136 3.7280 0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7977 -4.4632 2.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0141 -3.1880 2.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4925 -4.8991 2.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2360 5.9408 -2.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6955 5.1135 -2.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1794 4.1648 -2.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6413 1.0935 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
1 42 1 0 0 0 0
2 24 2 0 0 0 0
3 25 2 0 0 0 0
4 30 1 0 0 0 0
4 40 1 0 0 0 0
5 31 1 0 0 0 0
5 41 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 22 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
7 23 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
8 24 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 25 1 0 0 0 0
10 35 1 0 0 0 0
10 38 1 0 0 0 0
10 72 1 0 0 0 0
11 37 1 0 0 0 0
11 39 1 0 0 0 0
11 73 1 0 0 0 0
12 38 2 0 0 0 0
12 39 1 0 0 0 0
13 39 2 0 0 0 0
13 43 1 0 0 0 0
14 18 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 19 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 20 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 21 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 26 2 0 0 0 0
22 28 1 0 0 0 0
23 27 2 0 0 0 0
23 29 1 0 0 0 0
24 32 1 0 0 0 0
25 33 1 0 0 0 0
26 30 1 0 0 0 0
26 60 1 0 0 0 0
27 31 1 0 0 0 0
27 61 1 0 0 0 0
28 34 2 0 0 0 0
28 62 1 0 0 0 0
29 36 2 0 0 0 0
29 63 1 0 0 0 0
30 35 2 0 0 0 0
31 37 2 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
34 35 1 0 0 0 0
34 70 1 0 0 0 0
36 37 1 0 0 0 0
36 71 1 0 0 0 0
38 42 1 0 0 0 0
40 74 1 0 0 0 0
40 75 1 0 0 0 0
40 76 1 0 0 0 0
41 77 1 0 0 0 0
41 78 1 0 0 0 0
41 79 1 0 0 0 0
42 43 2 0 0 0 0
43 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
4.2 InChl
InChI=1S/C30H37ClN8O4/c1-20(40)36-9-13-38(14-10-36)22-5-7-25(27(17-22)42-3)33-29-24(31)19-32-30(35-29)34-26-8-6-23(18-28(26)43-4)39-15-11-37(12-16-39)21(2)41/h5-8,17-19H,9-16H2,1-4H3,(H2,32,33,34,35)
4.3 InChlKey
TXDIRJCYNAWBOS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)N1CCN(CC1)C2=CC(=C(C=C2)NC3=NC(=NC=C3Cl)NC4=C(C=C(C=C4)N5CCN(CC5)C(=O)C)OC)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
