3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
-0.1097 3.9171 -0.5030 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.1851 -0.7823 0.2718 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7705 0.0819 0.9315 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4877 -2.4642 -0.9256 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0606 1.2262 -0.4148 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0125 -1.4045 1.0547 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7768 0.9530 -0.0131 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0151 3.2144 -0.6626 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4971 -1.3552 0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4752 2.0100 0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7109 1.3994 0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4820 3.3560 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0480 -1.2508 -1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3682 -2.8177 0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3800 -0.5892 1.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9481 -0.8728 -0.1072 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1438 1.4735 0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8017 2.3976 -0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7715 -1.8175 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8991 2.1325 0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6780 4.0977 -0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8804 3.4674 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2131 2.2305 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1031 0.5339 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2711 -1.5848 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3356 -2.3958 -1.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1198 -2.1125 1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2478 -3.2690 -1.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0321 -2.9856 1.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4039 -3.5638 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6961 -3.2257 -0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2896 -1.5392 -1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9086 -1.9187 -1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4064 -0.2564 -1.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3370 -3.3277 0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6963 -3.3582 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9280 -2.8968 1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2962 -1.1536 1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7123 0.3902 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8586 -0.4287 2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0052 -0.3601 -1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0871 0.4525 0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8456 1.6606 0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6730 5.1432 -0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8094 4.0294 0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1353 0.2204 0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8334 -2.1735 -2.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4460 -1.6865 2.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0922 -3.7187 -2.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4745 -3.2170 2.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2514 -4.2431 -0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9810 2.8772 -0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7466 -3.8833 -1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6914 -3.8415 0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5647 -2.5604 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 18 1 0 0 0 0
2 9 1 0 0 0 0
2 24 1 0 0 0 0
3 11 1 0 0 0 0
3 16 1 0 0 0 0
4 25 1 0 0 0 0
4 31 1 0 0 0 0
5 24 2 0 0 0 0
6 25 2 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
7 46 1 0 0 0 0
8 23 2 0 0 0 0
8 52 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
11 20 1 0 0 0 0
12 21 2 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 19 1 0 0 0 0
16 25 1 0 0 0 0
16 41 1 0 0 0 0
17 18 2 0 0 0 0
17 42 1 0 0 0 0
18 23 1 0 0 0 0
19 26 2 0 0 0 0
19 27 1 0 0 0 0
20 22 2 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
26 28 1 0 0 0 0
26 47 1 0 0 0 0
27 29 2 0 0 0 0
27 48 1 0 0 0 0
28 30 2 0 0 0 0
28 49 1 0 0 0 0
29 30 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1-benzothiophen-4-yl]oxy]-2-phenylacetate
4.2 InChl
InChI=1S/C23H24N2O5S/c1-23(2,3)30-22(27)25-20(24)18-13-15-16(11-8-12-17(15)31-18)29-19(21(26)28-4)14-9-6-5-7-10-14/h5-13,19H,1-4H3,(H2,24,25,27)
4.3 InChlKey
PXSJQPOFDBWZNE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(=N)C1=CC2=C(C=CC=C2S1)OC(C3=CC=CC=C3)C(=O)OC
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
