3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 76 0 1 0 0 0 0 0999 V2000
0.1489 2.1672 -0.6621 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.8979 -1.9261 -0.2065 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9556 -3.3845 3.6612 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0575 -2.6446 -1.7688 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4069 -0.0805 0.2468 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2918 1.5420 0.5588 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6324 -4.7328 -0.4263 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2961 5.2804 0.4336 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5764 -0.4255 -1.2817 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7410 -1.3748 -0.7680 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6645 -3.2751 1.3340 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0897 4.9017 0.7541 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2347 -1.9691 1.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8149 -0.5813 -0.6782 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7874 -0.4914 -1.8067 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6273 -2.5349 -0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0193 -3.2417 1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9543 -1.9214 2.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0835 0.7513 -0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3417 0.9161 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4281 -1.5589 -1.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2131 -3.4017 2.9844 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2586 -2.1518 3.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2714 -0.1872 -0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1886 -0.1494 -1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5449 2.2459 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8132 -2.9826 -2.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9717 -2.1597 -0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4281 3.0338 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9325 -3.6295 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8597 0.8914 -0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7852 -0.8047 -2.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8075 2.7327 0.8684 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2578 4.4003 0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1272 1.2773 -0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0529 -0.4190 -2.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7240 0.6221 -2.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0488 2.5937 1.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7157 6.4532 0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3770 6.2190 1.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8772 -1.1234 1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4863 0.0575 0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9524 0.3725 -2.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8642 -1.3765 -2.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4669 -4.1043 1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9846 -3.2292 0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4285 -0.9700 1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2725 -2.7025 1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8562 -2.6121 3.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6935 -4.3618 3.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3250 -2.2086 4.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8523 -1.3305 3.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0897 -2.1375 -2.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9457 -3.4706 -2.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6240 -3.7190 -2.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5831 -1.4757 -0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5840 -3.0775 -0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9656 -1.9633 0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2820 -1.6229 -2.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2747 1.9641 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5192 3.0314 0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6517 3.5814 1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7083 2.0756 -0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5182 -0.9304 -3.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8786 -2.3554 1.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2089 -3.9246 1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7112 0.9213 -2.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9782 2.2212 1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2206 3.4159 0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4458 2.9986 1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3657 7.3115 0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3867 6.9195 1.3078 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 24 2 0 0 0 0
6 31 1 0 0 0 0
6 38 1 0 0 0 0
7 30 2 0 0 0 0
8 34 1 0 0 0 0
8 39 1 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
9 21 1 0 0 0 0
10 16 1 0 0 0 0
10 21 1 0 0 0 0
10 24 1 0 0 0 0
11 30 1 0 0 0 0
11 65 1 0 0 0 0
11 66 1 0 0 0 0
12 34 2 0 0 0 0
12 40 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 25 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 27 1 0 0 0 0
16 28 1 0 0 0 0
16 30 1 0 0 0 0
17 22 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 23 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 20 2 0 0 0 0
20 24 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
25 31 1 0 0 0 0
25 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 67 1 0 0 0 0
38 68 1 0 0 0 0
38 69 1 0 0 0 0
38 70 1 0 0 0 0
39 40 2 0 0 0 0
39 71 1 0 0 0 0
40 72 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-methylpropanamide
4.2 InChl
InChI=1S/C28H32N4O7S/c1-16-21-24(33)32(28(2,3)26(29)34)27(35)31(25(21)40-22(16)23-30-11-14-38-23)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,(H2,29,34)/t20-/m0/s1
4.3 InChlKey
HSRWXLIYNCKHRZ-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)N)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)N)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
