3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 0 0 0 0 0 0999 V2000
-6.4982 1.1563 -0.0507 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.7592 -4.1803 -0.6786 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.1364 1.9208 -0.9245 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2282 4.9075 0.1948 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3275 -0.1420 -0.4035 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4744 -1.6963 1.2943 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7414 -3.4312 0.1997 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0608 -2.6065 -1.6730 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0753 -0.3151 -2.3291 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6870 2.1550 -0.1162 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4931 0.7212 -0.2183 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8368 -2.5012 2.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3432 -2.1549 0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7299 -1.0739 -0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0627 0.0677 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2965 -0.3453 1.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2586 -2.0811 3.7215 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3146 -2.5160 2.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1278 1.4260 -0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6224 -1.3410 -1.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9627 2.3491 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5993 -3.5601 -0.8329 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6950 1.8163 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2064 3.6939 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3919 2.6784 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1798 4.0482 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1194 4.5559 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0922 0.8068 -0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2985 -0.4372 -0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6789 5.1649 1.5229 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6804 -0.3509 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6613 -1.6573 -0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4446 -1.5125 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4256 -2.8189 -0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8172 -2.7466 -0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1810 -3.5332 2.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6583 0.2034 1.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9085 -1.0723 3.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8463 -2.7680 4.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3496 -2.0889 3.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0251 -2.8340 1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1385 -3.2099 2.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1200 -1.5253 2.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9695 -4.5633 -1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5778 0.7650 -0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2110 4.1049 -0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7206 -0.5500 -3.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7514 0.6349 -2.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2923 5.6218 0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4336 2.8373 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0022 1.5928 -0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9844 4.2380 2.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5433 5.8323 1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8928 5.6582 2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5956 -1.8127 -0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5302 -1.4584 -0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9245 -3.7746 -0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 35 1 0 0 0 0
3 19 2 0 0 0 0
4 26 1 0 0 0 0
4 30 1 0 0 0 0
5 28 2 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
7 13 2 0 0 0 0
7 22 1 0 0 0 0
8 20 1 0 0 0 0
8 22 2 0 0 0 0
9 20 1 0 0 0 0
9 47 1 0 0 0 0
9 48 1 0 0 0 0
10 25 1 0 0 0 0
10 28 1 0 0 0 0
10 50 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 51 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 20 2 0 0 0 0
15 16 2 0 0 0 0
15 19 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 21 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 44 1 0 0 0 0
23 25 1 0 0 0 0
23 45 1 0 0 0 0
24 27 2 0 0 0 0
24 46 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 49 1 0 0 0 0
29 31 2 0 0 0 0
29 32 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 33 1 0 0 0 0
32 34 2 0 0 0 0
32 55 1 0 0 0 0
33 35 2 0 0 0 0
33 56 1 0 0 0 0
34 35 1 0 0 0 0
34 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-(2,4-dichlorophenyl)urea
4.2 InChl
InChI=1S/C24H22Cl2N6O3/c1-12(2)32-10-15(20-22(27)28-11-29-23(20)32)21(33)13-4-7-19(35-3)18(8-13)31-24(34)30-17-6-5-14(25)9-16(17)26/h4-12H,1-3H3,(H2,27,28,29)(H2,30,31,34)
4.3 InChlKey
VFCRSIORGUNNGT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N1C=C(C2=C(N=CN=C21)N)C(=O)C3=CC(=C(C=C3)OC)NC(=O)NC4=C(C=C(C=C4)Cl)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
