3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 0 0 0 0 0 0999 V2000
3.5091 1.0938 0.0573 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.1517 1.8898 -0.0777 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5675 3.2143 0.3059 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8215 -0.6317 -0.2278 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7304 0.2218 -0.8047 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0711 -2.6484 -0.1417 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4803 -2.6666 0.0889 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4183 1.8676 0.4449 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7802 0.6283 -0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2391 -0.2553 -1.5249 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6105 1.2903 0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2438 -1.2878 -0.9982 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3881 0.2554 0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7443 1.6787 -0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9354 1.0645 -1.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0467 -1.3010 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5145 -0.3551 0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2405 -0.6002 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7960 0.7110 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4376 -1.3076 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1095 -1.4429 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6593 0.3079 1.5772 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5307 -0.9804 1.7906 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2735 -3.2435 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5619 -0.4374 0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1984 0.8899 0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0309 2.0447 0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3118 -0.0084 0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7484 0.3680 -2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0418 -0.8054 -2.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9845 1.8843 1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0917 1.9833 -0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7581 -2.0221 -0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1744 -1.8249 -1.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2033 0.7746 1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0960 -0.3563 1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2184 2.3490 -1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1055 2.3014 -0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5714 1.8739 -2.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6409 0.4742 -2.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4843 -0.7613 -0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3326 -2.0079 -0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7638 -1.0036 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7005 -2.1615 0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2816 1.0955 2.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3904 0.7690 0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1920 -0.4221 2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0415 -0.2074 2.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7400 -1.5488 1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0433 -1.6680 2.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2667 -4.3275 -0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5809 -0.7916 0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8616 0.9557 0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0332 2.6710 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 26 1 0 0 0 0
2 19 2 0 0 0 0
3 27 2 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 16 1 0 0 0 0
5 15 1 0 0 0 0
5 19 1 0 0 0 0
5 41 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 27 1 0 0 0 0
8 53 1 0 0 0 0
8 54 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
18 20 2 0 0 0 0
20 25 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
25 26 2 0 0 0 0
25 52 1 0 0 0 0
26 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide
4.2 InChl
InChI=1S/C19H27N5O2S/c1-19(2,3)18(26)21-7-4-12-5-8-24(9-6-12)17-15-13(22-11-23-17)10-14(27-15)16(20)25/h10-12H,4-9H2,1-3H3,(H2,20,25)(H,21,26)
4.3 InChlKey
NSPKBHVNVJWICU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C(=O)NCCC1CCN(CC1)C2=NC=NC3=C2SC(=C3)C(=O)N
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
