3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
2.6681 1.5003 1.1663 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.8370 -0.8285 0.6412 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2041 -0.8351 -1.2048 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7743 -0.5573 -1.6803 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0154 2.9975 1.1344 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0011 -0.8157 -1.0119 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4488 1.2138 -0.2946 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1535 2.2884 1.1352 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2334 -0.2063 1.1536 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8061 1.1052 -0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6831 2.1492 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8120 1.3225 -2.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3696 -0.2870 -0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3105 -2.1333 0.9906 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5043 0.2958 -0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8329 0.4551 -0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1645 2.2215 0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0768 1.4198 0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0268 -0.2663 -0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1048 0.1984 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9818 -3.0922 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5919 -2.5563 2.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8191 -2.0576 1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1072 -1.3838 -1.5763 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4453 -0.2701 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2680 -1.1247 -0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4048 -0.7533 0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4660 3.1876 -0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7062 2.0186 -0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8438 1.9692 0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2235 2.2052 -2.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8344 1.4910 -2.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4371 0.4740 -2.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4401 2.9707 1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0801 -4.1320 0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9521 -2.9498 -0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6324 -3.0029 -1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9024 -3.5520 2.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5060 -2.5633 2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7878 -1.8433 3.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1712 -2.9537 1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4164 -1.9971 0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0780 -1.1862 1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3012 -0.9976 -2.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8928 -2.1021 -1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1830 -1.9678 -1.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9072 -1.5797 -1.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2732 -0.8491 1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 20 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 13 2 0 0 0 0
4 15 2 0 0 0 0
5 17 2 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
8 34 1 0 0 0 0
9 25 2 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
14 21 1 0 0 0 0
14 22 1 0 0 0 0
14 23 1 0 0 0 0
15 16 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
19 20 2 0 0 0 0
19 24 1 0 0 0 0
20 25 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
26 27 2 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoate
4.2 InChl
InChI=1S/C18H21N3O5S/c1-9-10-13(27-11(9)12-19-7-8-25-12)20-16(24)21(14(10)22)18(5,6)15(23)26-17(2,3)4/h7-8H,1-6H3,(H,20,24)
4.3 InChlKey
YQKKPOHWXWJHFG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(SC2=C1C(=O)N(C(=O)N2)C(C)(C)C(=O)OC(C)(C)C)C3=NC=CO3
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
