3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 90 0 0 0 0 0 0 0999 V2000
5.0837 0.8205 2.4299 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.7777 1.4700 -0.3762 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2671 5.9529 0.3771 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3123 -0.3077 -0.3905 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2060 4.1232 -0.7048 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6756 -0.6772 -0.2102 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7652 -2.1451 -0.2318 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6648 -1.2998 0.1794 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2652 -0.1213 0.0870 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5545 -4.4155 -0.2047 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7361 -3.9402 -0.0602 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1638 0.5629 -0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0577 3.2524 -0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1733 1.3574 -1.7695 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1119 1.4917 0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0060 2.3236 -1.8493 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0674 2.4580 0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0443 -1.7041 -0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6083 0.2460 -0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1111 -2.5776 -0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4994 -2.0891 -0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2120 5.4097 -0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0196 -0.2322 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8056 -3.9294 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5505 6.0905 -0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5936 -3.4793 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7740 -1.9095 0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0487 -0.4515 -0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8236 -0.8550 1.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1207 0.5561 -0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4263 -1.9489 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3105 0.4580 1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0349 -0.5086 -0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5970 7.4896 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2777 -1.3372 0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9735 -3.2725 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3060 0.8453 0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3486 -3.2224 -0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0514 -1.9990 0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1222 -3.8840 -0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6166 0.8721 1.5297 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3412 -0.0947 -0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3325 0.0260 1.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6320 0.5958 0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2257 -0.0015 -0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8406 3.8839 -0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1295 0.6662 -2.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0906 1.9390 -1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0150 2.0944 0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0224 0.8925 1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0647 2.9146 -2.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9399 1.7503 -1.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0052 1.8962 0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0397 3.1393 1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0638 3.7496 -1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1888 -2.6857 0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7637 -2.2019 -1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5851 -4.6835 -0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7425 6.1370 -1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3335 5.4753 0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2324 -2.7023 0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4060 -2.3687 1.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1810 0.0994 -1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4221 -1.0829 -1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6762 -1.3650 1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4084 -0.1654 2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6827 1.2902 0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4474 1.1022 -1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8304 -1.0347 -1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4187 7.4687 1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8346 8.1317 -0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5763 7.9447 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8067 -4.9489 -0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1748 0.3355 0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6609 1.3670 -0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9539 1.5942 1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2319 -3.7119 -0.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1836 -1.5191 1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0745 -4.8751 -0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8601 1.4111 2.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1314 -0.3074 -1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3988 0.7885 0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4419 0.2327 1.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1912 0.1248 1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6490 0.9187 0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 19 2 0 0 0 0
3 22 2 0 0 0 0
4 12 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 13 1 0 0 0 0
5 22 1 0 0 0 0
5 55 1 0 0 0 0
6 19 1 0 0 0 0
6 21 1 0 0 0 0
6 23 1 0 0 0 0
7 18 2 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
8 31 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
9 37 1 0 0 0 0
10 24 1 0 0 0 0
10 26 2 0 0 0 0
11 26 1 0 0 0 0
11 36 1 0 0 0 0
11 73 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 45 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 46 1 0 0 0 0
14 16 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 17 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
20 24 2 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 25 1 0 0 0 0
23 32 1 0 0 0 0
23 33 2 0 0 0 0
24 58 1 0 0 0 0
25 34 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
27 29 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 30 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 35 2 0 0 0 0
31 38 1 0 0 0 0
32 41 2 0 0 0 0
33 42 1 0 0 0 0
33 69 1 0 0 0 0
34 70 1 0 0 0 0
34 71 1 0 0 0 0
34 72 1 0 0 0 0
35 39 1 0 0 0 0
35 43 1 0 0 0 0
36 39 2 0 0 0 0
36 40 1 0 0 0 0
37 74 1 0 0 0 0
37 75 1 0 0 0 0
37 76 1 0 0 0 0
38 40 2 0 0 0 0
38 77 1 0 0 0 0
39 78 1 0 0 0 0
40 79 1 0 0 0 0
41 44 1 0 0 0 0
41 80 1 0 0 0 0
42 44 2 0 0 0 0
42 81 1 0 0 0 0
43 82 1 0 0 0 0
43 83 1 0 0 0 0
43 84 1 0 0 0 0
44 85 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[3-(2-chlorophenyl)-7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]cyclohexyl]propanamide
4.2 InChl
InChI=1S/C33H41ClN8O2/c1-4-30(43)36-24-9-12-26(13-10-24)42-31-23(21-41(33(42)44)29-8-6-5-7-27(29)34)20-35-32(38-31)37-25-11-14-28(22(2)19-25)40-17-15-39(3)16-18-40/h5-8,11,14,19-20,24,26H,4,9-10,12-13,15-18,21H2,1-3H3,(H,36,43)(H,35,37,38)
4.3 InChlKey
WVLWGBZNXIVAKC-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(=O)NC1CCC(CC1)N2C3=NC(=NC=C3CN(C2=O)C4=CC=CC=C4Cl)NC5=CC(=C(C=C5)N6CCN(CC6)C)C
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
