3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 0 0 0 0 0 0999 V2000
7.4495 0.9245 1.1843 S 0 0 0 0 0 0 0 0 0 0 0 0
0.3526 -1.9997 -0.9091 S 0 0 0 0 0 0 0 0 0 0 0 0
8.5194 1.2762 0.2769 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6741 0.0746 2.3329 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2862 -5.3595 0.9833 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6328 -0.0784 -1.0754 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1440 0.2892 0.2763 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5542 -2.7579 0.2121 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7182 1.2725 -0.6082 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2094 -0.4789 0.1449 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5626 4.0192 0.6764 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2454 2.3620 0.1976 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8445 4.5586 0.7646 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9226 -0.7758 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8715 0.1561 -1.8309 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8926 0.0339 1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8600 0.9844 -1.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6779 -0.8419 -1.8777 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2622 -0.6410 -1.4062 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5442 0.5288 -1.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0211 -1.0351 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7773 0.3125 -0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2653 -1.4176 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6954 2.4267 1.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9443 -3.2118 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7584 -3.4879 1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0808 1.8642 -1.6695 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9769 -4.7272 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9080 -4.9889 0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8823 0.7959 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9132 1.7748 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6235 3.0773 0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2546 1.4711 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8343 3.5992 0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3489 -1.7693 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0041 -0.9207 0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6499 0.7067 -2.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3348 -0.7974 -2.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4162 0.9775 1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1194 -0.5352 1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7820 1.0931 -1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4446 1.9807 -0.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9527 -1.9042 -1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6969 -0.4891 -2.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4621 2.9822 2.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3666 3.0323 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8769 2.2058 2.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4218 -2.7513 -0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5073 -2.9209 0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1504 -3.2335 2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6990 -3.2294 1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7008 2.2588 -0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6887 1.8170 -2.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2784 2.5847 -1.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0125 -5.0816 -0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5284 -5.0367 -1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4454 -5.3011 0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4140 -5.5366 1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6048 3.4317 0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6043 0.4813 -0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5856 5.5016 1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8145 4.2913 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 7 1 0 0 0 0
1 24 1 0 0 0 0
2 19 1 0 0 0 0
2 21 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 18 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 23 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 22 1 0 0 0 0
9 30 2 0 0 0 0
10 23 2 0 0 0 0
10 30 1 0 0 0 0
11 32 2 0 0 0 0
11 34 1 0 0 0 0
12 33 1 0 0 0 0
12 34 2 0 0 0 0
13 34 1 0 0 0 0
13 61 1 0 0 0 0
13 62 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 20 2 0 0 0 0
20 22 1 0 0 0 0
20 27 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 28 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 29 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
32 59 1 0 0 0 0
33 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine
4.2 InChl
InChI=1S/C21H28N8O3S2/c1-14-16(13-27-3-5-29(6-4-27)34(2,30)31)33-18-17(14)25-19(15-11-23-21(22)24-12-15)26-20(18)28-7-9-32-10-8-28/h11-12H,3-10,13H2,1-2H3,(H2,22,23,24)
4.3 InChlKey
AKKCGLXULFRAET-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(SC2=C1N=C(N=C2N3CCOCC3)C4=CN=C(N=C4)N)CN5CCN(CC5)S(=O)(=O)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
