3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 75 0 1 0 0 0 0 0999 V2000
1.3133 1.9669 -0.5240 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5110 -0.4596 0.2754 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8876 -1.8215 4.1602 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5726 -2.5590 -1.6025 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8272 -2.2134 -0.0605 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8471 0.4305 -2.2203 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4043 -3.8090 1.0506 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2461 -5.6359 -0.2785 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8834 3.4461 0.2308 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2421 -0.4383 -1.1210 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6275 -2.4009 -0.8392 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8598 4.2684 0.8170 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6614 -0.3737 1.6865 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7883 0.6594 -0.2381 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0022 0.2413 -1.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4626 -1.0370 2.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9564 -1.0568 2.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7624 -3.8513 -0.9413 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3491 0.2755 -0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5555 -0.2643 -0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3624 -1.8481 -1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6733 -1.1312 3.8625 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0339 -1.1503 3.6358 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7720 1.7650 -0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7617 -1.6908 -0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4791 0.7415 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1642 -4.2646 -0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5175 -4.2841 -2.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9307 2.0043 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7344 -4.5365 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7535 1.5959 -1.5204 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6905 2.9649 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8694 0.4694 0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5441 3.2423 0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6535 2.6266 -1.7905 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5906 3.9958 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5721 3.8267 -1.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8803 0.3444 -3.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0525 4.7332 0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8223 5.2283 0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7266 0.6722 2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0902 1.0148 0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7634 1.0874 -2.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5892 -0.4561 -2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5332 -0.5018 2.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3462 -2.0450 1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9883 -2.0647 1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8227 -0.5197 1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8514 -1.6916 4.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6953 -0.1378 4.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1156 -0.1574 4.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9191 -1.7235 3.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9745 -3.9698 -1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3585 -4.1359 0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2068 -5.3645 -0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0760 -3.6542 -3.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4671 -4.2751 -2.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8542 -5.3169 -2.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9326 3.1139 0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9304 -0.4537 1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5386 0.3809 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2598 1.2467 1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4412 2.5680 -2.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5272 4.9301 0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2724 4.6302 -1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2553 -4.2703 1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7374 1.0752 -4.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8745 0.4113 -2.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8072 -0.6478 -3.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0603 5.1194 0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5804 6.2128 1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 29 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 21 2 0 0 0 0
5 25 2 0 0 0 0
6 31 1 0 0 0 0
6 38 1 0 0 0 0
7 30 1 0 0 0 0
7 66 1 0 0 0 0
8 30 2 0 0 0 0
9 34 1 0 0 0 0
9 39 1 0 0 0 0
10 15 1 0 0 0 0
10 19 1 0 0 0 0
10 21 1 0 0 0 0
11 18 1 0 0 0 0
11 21 1 0 0 0 0
11 25 1 0 0 0 0
12 34 2 0 0 0 0
12 40 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 24 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 22 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 23 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
18 30 1 0 0 0 0
19 20 2 0 0 0 0
20 25 1 0 0 0 0
20 26 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 31 1 0 0 0 0
24 32 2 0 0 0 0
26 29 2 0 0 0 0
26 33 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
29 34 1 0 0 0 0
31 35 2 0 0 0 0
32 36 1 0 0 0 0
32 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
35 37 1 0 0 0 0
35 63 1 0 0 0 0
36 37 2 0 0 0 0
36 64 1 0 0 0 0
37 65 1 0 0 0 0
38 67 1 0 0 0 0
38 68 1 0 0 0 0
38 69 1 0 0 0 0
39 40 2 0 0 0 0
39 70 1 0 0 0 0
40 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
4.2 InChl
InChI=1S/C28H31N3O8S/c1-16-21-24(32)31(28(2,3)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H,33,34)/t20-/m0/s1
4.3 InChlKey
ZZWWXIBKLBMSCS-FQEVSTJZSA-N
4.4 Canonical SMILES
CC1=C(SC2=C1C(=O)N(C(=O)N2CC(C3=CC=CC=C3OC)OC4CCOCC4)C(C)(C)C(=O)O)C5=NC=CO5
4.5 lsomeric SMILES
CC1=C(SC2=C1C(=O)N(C(=O)N2C[C@@H](C3=CC=CC=C3OC)OC4CCOCC4)C(C)(C)C(=O)O)C5=NC=CO5
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
