3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 72 0 0 0 0 0 0 0999 V2000
0.6980 -0.7695 2.4879 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3056 -3.0014 -2.2068 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.2756 -4.4613 -1.9920 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6789 -2.5151 2.0979 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5305 -1.9470 2.1560 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0762 0.9845 0.1433 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2995 1.6219 -0.0640 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0019 3.3527 -0.5664 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2630 3.1749 -1.2689 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6647 -0.3020 0.9219 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6081 1.3246 -0.5111 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5659 -1.1993 0.1789 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2440 0.3547 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2771 1.2232 1.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0586 1.2487 -1.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0938 2.1469 1.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2338 0.1456 0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9745 2.0542 -0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0966 -0.0730 -0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0161 1.2116 -0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6120 3.3277 0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3046 1.6424 -0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2912 3.7586 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6670 2.9160 -0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2340 2.6703 -0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3139 1.5140 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5378 0.8767 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4038 2.4623 -1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5578 -1.2124 1.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3774 -1.9678 0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0127 -0.7063 1.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4343 -1.8503 1.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1491 -2.8416 -0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0222 -3.5979 -0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7369 -2.6068 1.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9651 -3.4805 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9741 -3.9392 -3.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7042 -1.5402 1.9210 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8012 0.1965 -1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8780 -0.6242 -0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9143 0.2764 1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8960 1.7002 2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4126 2.1589 -1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4320 0.7069 -1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4877 2.2186 1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4668 3.1500 0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8492 0.6492 1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9359 -0.8244 0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2955 0.8653 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6558 -0.7901 -1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0649 -0.4877 -0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2788 0.2139 -1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3318 4.0191 0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0227 0.9754 -1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0202 4.7542 0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0747 4.2915 -0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4921 1.1951 0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2468 2.8448 -1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9408 -1.6003 2.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6555 -0.9258 0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4286 0.1173 2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9275 -0.9696 -0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8776 -4.0710 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4608 -3.0665 -3.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0161 -4.7174 -3.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9974 -3.6701 -2.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3995 -1.6201 2.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2543 -1.7264 0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2833 -0.5310 1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 33 1 0 0 0 0
3 34 1 0 0 0 0
3 37 1 0 0 0 0
4 35 1 0 0 0 0
4 38 1 0 0 0 0
5 29 2 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 18 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
8 56 1 0 0 0 0
9 25 1 0 0 0 0
9 28 2 0 0 0 0
10 27 1 0 0 0 0
10 29 1 0 0 0 0
10 31 1 0 0 0 0
11 27 2 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 62 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 19 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 22 1 0 0 0 0
20 52 1 0 0 0 0
21 23 2 0 0 0 0
21 53 1 0 0 0 0
22 24 2 0 0 0 0
22 54 1 0 0 0 0
23 24 1 0 0 0 0
23 55 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
26 57 1 0 0 0 0
28 58 1 0 0 0 0
30 32 2 0 0 0 0
30 33 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
32 35 1 0 0 0 0
33 34 2 0 0 0 0
34 36 1 0 0 0 0
35 36 2 0 0 0 0
36 63 1 0 0 0 0
37 64 1 0 0 0 0
37 65 1 0 0 0 0
37 66 1 0 0 0 0
38 67 1 0 0 0 0
38 68 1 0 0 0 0
38 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylurea
4.2 InChl
InChI=1S/C26H31Cl2N7O3/c1-5-34-10-12-35(13-11-34)18-8-6-17(7-9-18)31-21-15-22(30-16-29-21)33(2)26(36)32-25-23(27)19(37-3)14-20(38-4)24(25)28/h6-9,14-16H,5,10-13H2,1-4H3,(H,32,36)(H,29,30,31)
4.3 InChlKey
QADPYRIHXKWUSV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1CCN(CC1)C2=CC=C(C=C2)NC3=CC(=NC=N3)N(C)C(=O)NC4=C(C(=CC(=C4Cl)OC)OC)Cl
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
