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
3.1178 2.1797 0.3110 S 0 0 0 0 0 0 0 0 0 0 0 0
0.4520 1.9182 0.9182 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6189 -2.0417 -0.1543 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5893 0.1206 -2.4823 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2931 0.5168 0.3751 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4127 -2.4109 0.3481 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8458 0.3977 0.7407 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4234 0.4659 -0.5125 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7134 -0.0528 0.6759 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0090 -0.2114 1.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9686 0.2854 -0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2010 0.7603 -0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6480 0.7212 -0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9245 2.1894 -0.9033 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3117 0.4547 0.9514 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2412 0.9762 -1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7832 3.0715 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7444 2.0474 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6073 -0.2284 1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1842 -0.1831 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9807 0.4554 0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5642 0.6968 0.9169 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5603 0.0882 -1.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3371 -1.6137 0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7310 -0.3559 -0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4185 -1.5473 -0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8417 -3.4562 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4706 -1.3971 0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3512 -0.1246 0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2974 -3.7223 -0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0539 -1.2868 1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9263 -0.0993 2.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1144 0.7579 -1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9865 -0.7689 -1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8942 0.0180 -1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2346 0.4808 0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8758 2.2367 -1.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9181 2.5372 -0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3469 1.4986 1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1461 -0.0720 1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3387 0.8486 -2.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1922 2.0542 -1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4682 3.8428 -1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1076 3.5389 0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4663 -1.2220 0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6181 -0.3527 2.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6575 -1.0673 0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1921 -2.4174 -1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2040 -3.9156 -0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5945 -3.8746 0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2218 -2.1252 0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9088 0.4448 1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5035 -4.7960 -0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9474 -3.2513 0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5635 -3.2915 -1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 21 1 0 0 0 0
2 22 2 0 0 0 0
3 24 1 0 0 0 0
3 27 1 0 0 0 0
4 23 2 0 0 0 0
5 25 1 0 0 0 0
5 29 1 0 0 0 0
6 24 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 19 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 23 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 47 1 0 0 0 0
10 15 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 16 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 18 2 0 0 0 0
12 20 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
19 22 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 21 2 0 0 0 0
20 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 2 0 0 0 0
26 28 1 0 0 0 0
26 48 1 0 0 0 0
27 30 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 29 2 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
4.2 InChl
InChI=1S/C21H25N3O5S/c1-2-28-21(27)18-14-5-3-7-16(14)30-19(18)22-17(25)13-23-8-10-24(11-9-23)20(26)15-6-4-12-29-15/h4,6,12H,2-3,5,7-11,13H2,1H3,(H,22,25)
4.3 InChlKey
KEVHLTCEMHIJTQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(SC2=C1CCC2)NC(=O)CN3CCN(CC3)C(=O)C4=CC=CO4
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
