3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
1.3611 -0.4805 0.9352 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.1473 -0.1822 1.2371 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6785 1.2692 0.7632 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1816 -0.5735 -2.1553 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7014 2.6369 -1.2700 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2294 4.4493 0.4950 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8883 2.1596 0.7322 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2476 -0.2013 -0.1704 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2686 3.5587 -0.3943 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4204 -4.7426 0.1320 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2943 -4.4977 -1.1835 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1820 1.2213 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0148 1.1124 0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8358 -0.0419 -0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1551 1.9858 1.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1035 -1.0565 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3205 1.6890 0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4188 -2.5000 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6251 -0.4118 -0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1276 -0.2908 -0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4199 -0.1269 0.6627 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6336 2.5057 -0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5182 3.4570 0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4458 -0.5289 1.7458 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7520 -3.3978 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5124 2.8526 -0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0982 0.3896 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5019 -4.0937 0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1165 4.8899 -0.8545 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2546 -3.6611 -1.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4756 -4.2356 2.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7995 -3.1542 -2.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0649 1.2119 2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3745 2.9103 1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2337 1.5849 1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7764 -2.7185 1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2485 -2.7657 -0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7126 -1.4575 -0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8526 0.2372 -1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3757 -0.6536 0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6066 0.0045 2.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4582 -1.6091 1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4233 2.6923 -1.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6454 3.8002 0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6924 2.9460 -1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2574 0.4363 -0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0257 -0.4704 0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9810 0.1968 -0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1902 5.5511 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0672 4.8954 -1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6705 5.2751 -1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8277 1.7381 0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1593 -5.3660 0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2459 -4.9273 2.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6447 -3.2691 2.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5049 -4.6185 2.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 -3.6853 -3.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2832 -3.2749 -2.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0375 -2.0904 -2.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 16 1 0 0 0 0
2 8 1 0 0 0 0
2 24 1 0 0 0 0
3 21 1 0 0 0 0
3 52 1 0 0 0 0
4 20 2 0 0 0 0
5 22 2 0 0 0 0
6 23 2 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 23 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 53 1 0 0 0 0
11 30 2 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
12 22 1 0 0 0 0
14 16 2 0 0 0 0
14 20 1 0 0 0 0
15 17 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 18 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
17 35 1 0 0 0 0
18 25 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 21 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
21 24 1 0 0 0 0
21 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 28 2 0 0 0 0
25 30 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 31 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 32 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
32 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
6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(4S)-4-hydroxy-1,2-oxazolidine-2-carbonyl]-3-methyl-1-(2-methylpropyl)thieno[2,3-d]pyrimidine-2,4-dione
4.2 InChl
InChI=1S/C21H27N5O5S/c1-10(2)7-25-20-17(18(28)24(5)21(25)30)16(19(29)26-8-13(27)9-31-26)15(32-20)6-14-11(3)22-23-12(14)4/h10,13,27H,6-9H2,1-5H3,(H,22,23)/t13-/m0/s1
4.3 InChlKey
ISIVOJWVBJIOFM-ZDUSSCGKSA-N
4.4 Canonical SMILES
CC1=C(C(=NN1)C)CC2=C(C3=C(S2)N(C(=O)N(C3=O)C)CC(C)C)C(=O)N4CC(CO4)O
4.5 lsomeric SMILES
CC1=C(C(=NN1)C)CC2=C(C3=C(S2)N(C(=O)N(C3=O)C)CC(C)C)C(=O)N4C[C@@H](CO4)O
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
