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
-1.8291 2.7695 -2.2540 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.2643 -1.8627 -1.1931 S 0 0 0 0 0 0 0 0 0 0 0 0
2.1300 2.5467 -0.4037 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0664 -2.7245 0.3692 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4901 0.4940 -1.1811 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1379 -0.4750 1.6235 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4756 -0.2166 -0.1933 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4165 0.7692 0.1327 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3678 -2.2476 0.4687 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8188 -2.0264 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2140 -1.6764 0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9932 3.1321 -1.0494 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9211 -0.5032 0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8792 -2.7022 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1855 3.1028 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3829 -2.8305 -0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9057 -1.5600 1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2559 -0.9186 0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0339 -3.1684 -1.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4433 -1.8979 0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3216 -3.0635 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3360 4.5496 -1.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2714 1.1918 -0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4911 2.9431 -0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0565 3.2403 1.2609 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4657 -0.0815 0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8866 -2.6504 -1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5546 2.9211 0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0071 3.2184 2.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3125 3.0589 1.6988 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5509 -2.4008 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7866 -0.9312 0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7872 2.5633 -1.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0807 -3.2001 -1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2274 -0.9333 1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2927 -3.7943 -1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1445 -1.5262 1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4197 -4.0555 -0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7551 -3.1368 0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0460 1.5104 0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1978 4.5372 -2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4967 5.0308 -2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6196 5.1736 -0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0605 3.3809 1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5346 0.5695 -0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3788 -0.6848 0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4424 0.5504 1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7957 -3.7242 -1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5071 -2.2328 -1.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5777 2.7960 -0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8192 3.3285 3.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9713 -2.8322 1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5300 -2.8933 0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1406 3.0414 2.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2905 0.4832 1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 21 1 0 0 0 0
2 27 1 0 0 0 0
3 12 1 0 0 0 0
3 23 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
5 23 2 0 0 0 0
6 32 1 0 0 0 0
6 55 1 0 0 0 0
7 32 2 0 0 0 0
8 13 1 0 0 0 0
8 23 1 0 0 0 0
8 40 1 0 0 0 0
9 18 2 0 0 0 0
10 11 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 13 2 0 0 0 0
12 15 1 0 0 0 0
12 22 1 0 0 0 0
12 33 1 0 0 0 0
13 18 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
15 24 1 0 0 0 0
15 25 2 0 0 0 0
16 19 1 0 0 0 0
16 34 1 0 0 0 0
17 20 2 0 0 0 0
17 35 1 0 0 0 0
18 26 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
24 28 2 0 0 0 0
25 29 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 31 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 30 1 0 0 0 0
28 50 1 0 0 0 0
29 30 2 0 0 0 0
29 51 1 0 0 0 0
30 54 1 0 0 0 0
31 32 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]propanoic acid
4.2 InChl
InChI=1S/C23H23ClN2O5S/c1-14-21(25-23(29)30-15(2)18-5-3-4-6-19(18)24)22(31-26-14)17-9-7-16(8-10-17)13-32-12-11-20(27)28/h3-10,15H,11-13H2,1-2H3,(H,25,29)(H,27,28)
4.3 InChlKey
LLIFMNUXGDHTRO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NOC(=C1NC(=O)OC(C)C2=CC=CC=C2Cl)C3=CC=C(C=C3)CSCCC(=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
