3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 65 0 0 0 0 0 0 0999 V2000
0.8689 1.1713 1.7282 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.8971 5.6862 -0.4191 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5823 -1.5034 -2.9673 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7642 0.9011 -3.2070 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3153 2.9860 0.2389 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7613 1.1183 0.0165 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1710 -1.0783 0.8436 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0898 -1.8407 2.2228 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5171 -2.5721 -1.0870 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0025 -0.2436 0.7857 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5393 -2.5808 0.5494 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8262 -2.2752 -1.5944 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9256 0.6130 -2.1206 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1478 3.3826 -0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4446 3.9254 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5906 1.6302 0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2267 4.8256 -0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9473 5.3391 0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6782 0.7997 1.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9948 -0.5456 1.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1160 -0.4385 2.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0482 -1.2513 1.9407 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3756 -0.7961 2.9337 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9785 -0.1911 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2389 -0.7070 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9316 -3.2195 2.6764 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9155 -1.5412 1.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3668 0.1038 -0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3655 -2.0260 -0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5699 -0.4219 -0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5922 -1.7536 -1.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8077 0.0097 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3280 -2.2558 -0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5021 -0.9655 -0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9804 -3.6294 -2.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3594 -0.6554 -2.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4267 3.3124 -1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7277 2.7460 -0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2015 3.6614 0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9104 3.8839 -0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6001 4.9238 0.7902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0194 5.1630 -0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7623 6.0562 0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5889 5.4397 1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0084 -2.3052 2.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0267 0.0731 3.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1263 -1.1347 3.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2305 -3.2969 3.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8915 -3.6254 3.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5418 -3.8495 1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3413 1.1453 0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5290 -2.7188 -0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4545 0.2049 -0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8462 1.0586 -0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8294 -3.0994 -0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5479 -1.6059 -1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7509 -4.3265 -1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0153 -3.8086 -2.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3345 -3.8550 -2.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7677 1.3700 -1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6328 0.7510 -2.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 21 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 36 2 0 0 0 0
4 13 1 0 0 0 0
4 61 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 16 2 0 0 0 0
6 24 1 0 0 0 0
7 20 1 0 0 0 0
7 24 2 0 0 0 0
8 23 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 29 1 0 0 0 0
9 31 2 0 0 0 0
10 27 2 0 0 0 0
10 32 1 0 0 0 0
11 27 1 0 0 0 0
11 33 2 0 0 0 0
12 31 1 0 0 0 0
12 35 1 0 0 0 0
12 56 1 0 0 0 0
13 36 1 0 0 0 0
13 60 1 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 18 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 19 1 0 0 0 0
17 41 1 0 0 0 0
17 42 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
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 25 1 0 0 0 0
25 28 1 0 0 0 0
25 29 2 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
28 30 2 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
30 31 1 0 0 0 0
30 53 1 0 0 0 0
32 34 2 0 0 0 0
32 54 1 0 0 0 0
33 34 1 0 0 0 0
33 55 1 0 0 0 0
34 36 1 0 0 0 0
35 57 1 0 0 0 0
35 58 1 0 0 0 0
35 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-hydroxy-2-[methyl-[[2-[6-(methylamino)pyridin-3-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide
4.2 InChl
InChI=1S/C23H25N9O3S/c1-24-18-4-3-14(10-25-18)20-28-17-9-16(36-19(17)21(29-20)32-5-7-35-8-6-32)13-31(2)23-26-11-15(12-27-23)22(33)30-34/h3-4,9-12,34H,5-8,13H2,1-2H3,(H,24,25)(H,30,33)
4.3 InChlKey
TWJZFXHSPBBPNI-UHFFFAOYSA-N
4.4 Canonical SMILES
CNC1=NC=C(C=C1)C2=NC3=C(C(=N2)N4CCOCC4)SC(=C3)CN(C)C5=NC=C(C=N5)C(=O)NO
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
