3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
-0.3820 4.2656 -1.6504 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.3833 1.5739 0.7105 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2388 0.8513 1.9036 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5864 1.9327 -0.1062 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3058 -2.0549 1.9164 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5115 -2.6166 -1.4789 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1853 -4.2852 -0.6892 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6552 1.1396 0.6029 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7810 2.7447 -1.1712 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7665 0.3332 -1.6127 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2527 2.4772 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5585 3.0360 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5930 2.6264 1.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4989 3.0548 -0.8261 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3457 1.4237 0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7606 4.0211 -0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2923 1.8030 -0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3874 1.1534 1.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0198 -0.2578 -2.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1857 0.0481 0.9957 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6820 1.3626 -0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4090 -1.4129 -1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7938 -1.2793 1.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3185 0.3476 0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1851 -1.1943 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9947 -2.7048 -1.4696 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5470 -2.2675 0.8069 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5349 -2.3072 0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0596 -0.6803 -0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6678 -2.0077 -0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3566 -3.7780 -0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1328 -3.5595 0.4826 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4403 -3.0797 -0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6947 -0.7094 2.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1489 2.3146 2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2463 3.4806 1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6514 4.6123 -0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1555 0.4146 1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9270 0.8028 2.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0443 1.9953 1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9062 -0.5847 -3.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8027 0.5100 -2.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9119 -0.0450 -2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9115 -1.5248 1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6319 1.3783 0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4826 -0.1714 0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3883 -2.8878 -2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2126 -3.3348 0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9341 -0.4024 -0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0338 -4.7839 -0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4118 -4.3996 1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2901 -0.7255 3.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8263 -0.0705 2.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3382 -0.3082 1.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0260 -3.3471 -1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 13 1 0 0 0 0
2 18 1 0 0 0 0
3 15 2 0 0 0 0
4 21 2 0 0 0 0
5 27 1 0 0 0 0
5 34 1 0 0 0 0
6 33 1 0 0 0 0
6 55 1 0 0 0 0
7 33 2 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
8 38 1 0 0 0 0
9 14 1 0 0 0 0
9 17 2 0 0 0 0
10 19 1 0 0 0 0
10 21 1 0 0 0 0
10 43 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
16 37 1 0 0 0 0
17 21 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 22 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 28 1 0 0 0 0
23 44 1 0 0 0 0
24 29 2 0 0 0 0
24 45 1 0 0 0 0
25 27 1 0 0 0 0
25 46 1 0 0 0 0
26 31 2 0 0 0 0
26 47 1 0 0 0 0
27 32 2 0 0 0 0
28 30 2 0 0 0 0
28 48 1 0 0 0 0
29 30 1 0 0 0 0
29 49 1 0 0 0 0
30 33 1 0 0 0 0
31 32 1 0 0 0 0
31 50 1 0 0 0 0
32 51 1 0 0 0 0
34 52 1 0 0 0 0
34 53 1 0 0 0 0
34 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoic acid
4.2 InChl
InChI=1S/C24H21N3O6S/c1-32-18-4-2-3-15(9-18)10-25-22(29)20-26-21(28)19-17(13-34-23(19)27-20)12-33-11-14-5-7-16(8-6-14)24(30)31/h2-9,13H,10-12H2,1H3,(H,25,29)(H,30,31)(H,26,27,28)
4.3 InChlKey
CDQRIIUMNLMHRH-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC(=C1)CNC(=O)C2=NC3=C(C(=CS3)COCC4=CC=C(C=C4)C(=O)O)C(=O)N2
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
