3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
-0.3582 4.9147 -0.0360 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.0062 2.5212 -0.6443 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.7113 -2.6521 -0.0817 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4138 -2.3946 1.7605 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5373 0.0798 1.0132 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2651 -2.6577 0.3538 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5175 0.7497 -0.6974 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2696 2.5045 -1.8275 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2869 1.7955 -0.9016 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5994 -1.9278 -0.4114 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6826 0.1505 -1.1428 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6864 -0.2637 0.4556 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6335 -2.2673 -1.4615 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1507 -2.1182 -1.7262 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4107 -0.9724 -1.6552 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2570 -1.5065 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5340 -2.3125 0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2518 -1.4467 1.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5489 -1.1523 -1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3718 -0.6780 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5661 -1.0324 1.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8632 -0.7379 -1.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8058 0.5942 0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4788 -0.7750 1.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6281 -2.2847 1.5689 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0025 1.7882 0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3256 0.6664 -0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9279 2.4380 1.7522 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4839 1.7132 -1.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0411 3.5523 1.7085 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4717 3.7117 0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0763 -3.0616 -2.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7405 -3.0552 -2.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9238 -1.3085 -2.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3876 -1.0269 -1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5653 -0.7849 -2.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0610 0.6479 -1.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3197 -1.7005 1.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2052 -1.2055 -2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9177 -0.9821 2.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4780 -0.5415 -1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4717 -0.3121 1.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0099 -0.4389 2.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6694 -2.8064 1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2529 -2.6224 2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4799 2.1344 2.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8359 4.2008 2.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3581 -3.6255 0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7644 3.2200 -2.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 26 1 0 0 0 0
2 31 1 0 0 0 0
3 13 1 0 0 0 0
3 17 1 0 0 0 0
4 17 2 0 0 0 0
5 23 2 0 0 0 0
6 25 1 0 0 0 0
6 48 1 0 0 0 0
7 27 2 0 0 0 0
8 29 1 0 0 0 0
8 49 1 0 0 0 0
9 29 2 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
11 15 1 0 0 0 0
11 23 1 0 0 0 0
11 37 1 0 0 0 0
12 20 1 0 0 0 0
12 24 1 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
18 21 1 0 0 0 0
18 38 1 0 0 0 0
19 22 2 0 0 0 0
19 39 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
23 26 1 0 0 0 0
24 25 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 46 1 0 0 0 0
30 31 2 0 0 0 0
30 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[(5S)-5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N-(2-hydroxyethyl)anilino]-2-oxoacetic acid
4.2 InChl
InChI=1S/C19H18ClN3O7S/c20-15-6-5-14(31-15)16(25)21-9-13-10-23(19(29)30-13)12-3-1-11(2-4-12)22(7-8-24)17(26)18(27)28/h1-6,13,24H,7-10H2,(H,21,25)(H,27,28)/t13-/m0/s1
4.3 InChlKey
ACZBOAUOQTVZSF-ZDUSSCGKSA-N
4.4 Canonical SMILES
C1C(OC(=O)N1C2=CC=C(C=C2)N(CCO)C(=O)C(=O)O)CNC(=O)C3=CC=C(S3)Cl
4.5 lsomeric SMILES
C1[C@@H](OC(=O)N1C2=CC=C(C=C2)N(CCO)C(=O)C(=O)O)CNC(=O)C3=CC=C(S3)Cl
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
