3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
5.1257 1.5702 -0.4580 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2814 -2.7350 0.3594 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1431 -0.3669 -1.9241 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4548 1.0283 -0.6997 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5214 2.4693 -1.4293 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0485 3.2769 -0.3026 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9928 2.5300 1.5661 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9913 -1.2642 -0.1333 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4228 -0.7682 -0.3696 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1403 -2.7467 0.0332 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8135 -2.6091 1.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2384 -2.2408 -0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6519 -1.3425 1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1886 -2.0124 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8915 -0.3921 -0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5823 0.5590 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7834 -0.6478 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3125 -1.8500 0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6485 0.4337 -0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0161 0.2437 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5342 1.4501 -0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6595 -2.0762 0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5091 -0.9872 0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1839 2.4114 1.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1912 2.4614 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1113 3.6051 1.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9298 -3.8011 -0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4789 -3.4667 1.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1143 -2.5617 2.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9344 -3.0460 -1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8600 -1.7901 -1.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0732 -0.4491 1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5511 -1.3768 1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8251 1.1613 0.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1363 -0.0157 0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2532 1.3841 -0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3228 0.8515 -1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9969 2.0026 -1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0302 -3.0317 0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5709 -1.1212 0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5254 1.6937 1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1662 2.7299 1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1304 4.1096 2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7868 4.3298 0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1343 3.3032 0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4775 3.9230 0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 20 1 0 0 0 0
1 24 1 0 0 0 0
2 14 1 0 0 0 0
2 18 1 0 0 0 0
3 15 2 0 0 0 0
6 25 1 0 0 0 0
6 46 1 0 0 0 0
7 25 2 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
9 14 2 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
15 16 1 0 0 0 0
16 21 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 22 1 0 0 0 0
19 20 2 0 0 0 0
19 36 1 0 0 0 0
20 23 1 0 0 0 0
21 25 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 23 2 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
24 26 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(3S)-3-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]-4-oxobutanoic acid
4.2 InChl
InChI=1S/C17H20N2O6S/c1-2-26(23,24)12-3-4-14-13(9-12)18-17(25-14)11-7-8-19(10-11)15(20)5-6-16(21)22/h3-4,9,11H,2,5-8,10H2,1H3,(H,21,22)/t11-/m0/s1
4.3 InChlKey
KPGXKSLDMRUNRE-NSHDSACASA-N
4.4 Canonical SMILES
CCS(=O)(=O)C1=CC2=C(C=C1)OC(=N2)[C@H]3CCN(C3)C(=O)CCC(=O)O
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
