3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
1.3846 0.8859 -0.7513 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0851 -0.6414 0.5078 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2205 2.3769 -0.1648 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4757 1.3944 1.8495 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4464 -2.4083 -0.5142 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9701 2.4917 -0.1398 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7872 1.0218 -1.8639 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7318 0.1126 -0.6229 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3306 -0.2017 0.1252 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4099 -0.6616 0.6077 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4742 -0.5408 -0.8718 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0498 -0.9862 -1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0614 -1.1067 0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1412 0.0341 -0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0822 1.2318 -0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9020 -0.1212 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8583 1.1675 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8045 -1.1768 -0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0542 -1.3018 -0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2387 1.0898 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1848 -1.2544 -0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5167 -0.9757 -0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0014 0.6210 1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5238 0.5554 0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5122 -1.3588 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8450 -0.7792 0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1949 0.5009 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7540 -1.5419 1.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4539 1.0187 0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0130 -1.0242 1.4659 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3630 0.2561 1.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2674 1.3222 -0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1143 -0.7845 -1.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1728 -1.9327 -0.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1458 -1.0786 -2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0439 -2.2018 0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4949 -0.7676 1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9685 -2.1721 0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6037 -1.5299 -1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4089 2.1382 0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2896 -2.0831 -0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5567 0.1930 1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7621 2.0076 0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6574 -2.2213 -0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6510 -0.1495 -1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0444 -1.8493 -1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9013 0.7014 2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8782 1.3974 0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4934 -2.5402 1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7429 2.0133 -0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7208 -1.6178 2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3436 0.6587 1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3441 3.0373 -0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
2 22 1 0 0 0 0
2 24 1 0 0 0 0
3 15 2 0 0 0 0
4 23 2 0 0 0 0
5 25 2 0 0 0 0
6 32 1 0 0 0 0
6 53 1 0 0 0 0
7 32 2 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 16 1 0 0 0 0
9 19 1 0 0 0 0
9 23 1 0 0 0 0
10 13 1 0 0 0 0
10 25 1 0 0 0 0
10 42 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 20 1 0 0 0 0
17 40 1 0 0 0 0
18 21 2 0 0 0 0
18 41 1 0 0 0 0
19 22 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 24 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
27 29 2 0 0 0 0
27 32 1 0 0 0 0
28 30 1 0 0 0 0
28 49 1 0 0 0 0
29 31 1 0 0 0 0
29 50 1 0 0 0 0
30 31 2 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methylcarbamoyl]benzoic acid
4.2 InChl
InChI=1S/C22H21N3O7/c26-19-13-31-10-9-24(19)14-5-7-15(8-6-14)25-12-16(32-22(25)30)11-23-20(27)17-3-1-2-4-18(17)21(28)29/h1-8,16H,9-13H2,(H,23,27)(H,28,29)/t16-/m0/s1
4.3 InChlKey
OXEFOWVRNIRGLF-INIZCTEOSA-N
4.4 Canonical SMILES
C1COCC(=O)N1C2=CC=C(C=C2)N3CC(OC3=O)CNC(=O)C4=CC=CC=C4C(=O)O
4.5 lsomeric SMILES
C1COCC(=O)N1C2=CC=C(C=C2)N3C[C@@H](OC3=O)CNC(=O)C4=CC=CC=C4C(=O)O
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
