3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 0 0 0 0 0 0999 V2000
-2.0836 3.7664 0.8610 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1736 -0.3960 -0.2897 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4773 -2.0649 -0.0306 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0434 -2.0627 -0.5602 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3374 2.9239 -0.3000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0665 1.3445 -0.2505 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5455 3.7058 -0.2976 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4169 -3.9514 1.2163 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5151 0.1947 -0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0671 -1.6993 0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5413 -0.8263 -0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1393 -2.6588 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0486 0.4362 -0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4979 -3.0109 -0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1175 1.7028 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8583 -0.0011 -0.8712 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9960 2.5323 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8056 2.0951 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7368 0.8284 -0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7890 -0.2662 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1268 -1.3914 0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9354 -2.5037 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9643 -0.7105 -0.7618 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3955 1.1129 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7166 2.6446 -0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9211 -1.5746 1.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1399 -2.8929 -1.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5813 -3.7776 0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3480 2.1115 -0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6321 -2.8746 1.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7616 3.8617 2.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8600 3.4019 -0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5443 1.0607 -0.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7947 0.5352 0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1802 -1.5591 1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0872 -2.1622 0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5390 -0.3787 -0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3661 -1.0329 -1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0885 -3.5822 0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9187 -2.9241 -1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4737 -3.9208 0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3664 -3.2960 -1.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4987 -2.5809 -0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0277 2.0642 0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7917 -0.9752 -1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1506 0.4649 -1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1351 3.9123 -0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7499 -0.1910 -1.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2437 -0.7606 1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5945 -3.3667 -0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7434 -3.6450 -1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8815 -2.2763 -1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1865 -4.6582 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4157 1.9342 -0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7152 -3.0898 1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8574 4.9080 2.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7321 3.5380 2.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4553 3.2602 2.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5324 4.2531 -0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 31 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
2 13 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
3 14 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
4 27 1 0 0 0 0
5 18 1 0 0 0 0
5 25 1 0 0 0 0
5 47 1 0 0 0 0
6 24 2 0 0 0 0
6 25 1 0 0 0 0
7 25 2 0 0 0 0
7 32 1 0 0 0 0
8 28 2 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
16 19 2 0 0 0 0
16 45 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 22 2 0 0 0 0
21 26 1 0 0 0 0
22 28 1 0 0 0 0
23 48 1 0 0 0 0
24 29 1 0 0 0 0
26 30 2 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
29 32 2 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
32 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
4.2 InChl
InChI=1S/C24H27N7O/c1-29-10-12-31(13-11-29)17-4-5-21(23(14-17)32-3)28-24-26-9-7-20(27-24)19-16-30(2)22-15-25-8-6-18(19)22/h4-9,14-16H,10-13H2,1-3H3,(H,26,27,28)
4.3 InChlKey
ZYVXTMKTGDARKR-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=CC(=N3)C4=CN(C5=C4C=CN=C5)C)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
