3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 1 0 0 0 0 0999 V2000
1.6914 0.0646 3.3805 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.3463 -2.3779 1.2353 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4593 -1.2985 -1.3724 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5111 4.2272 -1.6002 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7442 -1.3164 1.1242 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6435 3.4365 0.2501 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5445 -0.3019 1.8237 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6856 0.9407 1.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1512 -0.6584 2.8326 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4649 -1.5604 1.6634 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2609 -2.0239 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5504 1.6475 0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8126 3.2176 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1446 1.8773 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9532 1.3967 0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6828 2.8102 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8937 4.0831 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0779 1.0420 -1.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6115 -2.0055 -1.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4390 -2.7541 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0856 2.5597 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9505 3.2664 -0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4740 3.5634 -0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4386 -0.2668 -0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1401 -2.7172 -2.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9678 -3.4656 -0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3182 -3.4472 -2.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6481 -1.3957 -0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5628 -0.3489 0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9818 -2.6069 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8966 -1.5602 0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1059 -2.6891 0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1337 -1.3383 -2.6687 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5192 -0.7269 2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5582 0.1126 2.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2887 -1.2503 3.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5650 1.2625 0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3384 3.0313 -1.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7391 3.7707 -1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2247 1.3108 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6127 2.0590 0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8467 0.8565 0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3713 4.3108 0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7002 5.0327 -0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9945 1.6043 -1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6059 0.8473 -2.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9544 -2.7941 1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0726 2.9152 -0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0740 4.1725 -1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5908 2.9137 1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6903 -2.7547 -3.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8833 -4.0367 -0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7300 -4.0032 -2.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7710 -1.3458 -1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1853 0.5241 0.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3654 -3.4854 -0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7715 -1.6242 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3653 -3.6319 1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0108 -0.6844 -2.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4853 -2.3447 -2.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5333 -0.9251 -3.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 10 2 0 0 0 0
3 19 1 0 0 0 0
3 33 1 0 0 0 0
4 23 2 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 17 1 0 0 0 0
6 23 1 0 0 0 0
6 50 1 0 0 0 0
7 8 1 0 0 0 0
7 34 1 0 0 0 0
8 12 2 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
11 19 1 0 0 0 0
11 20 2 0 0 0 0
12 16 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 18 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 21 2 0 0 0 0
15 42 1 0 0 0 0
16 22 2 0 0 0 0
16 23 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 24 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 25 2 0 0 0 0
20 26 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
24 28 2 0 0 0 0
24 29 1 0 0 0 0
25 27 1 0 0 0 0
25 51 1 0 0 0 0
26 27 2 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
28 30 1 0 0 0 0
28 54 1 0 0 0 0
29 31 2 0 0 0 0
29 55 1 0 0 0 0
30 32 2 0 0 0 0
30 56 1 0 0 0 0
31 32 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]-N-(4-phenylbutyl)benzamide
4.2 InChl
InChI=1S/C27H28N2O3S/c1-32-24-16-6-5-15-23(24)29-25(30)19-33-27(29)22-14-9-13-21(18-22)26(31)28-17-8-7-12-20-10-3-2-4-11-20/h2-6,9-11,13-16,18,27H,7-8,12,17,19H2,1H3,(H,28,31)
4.3 InChlKey
BOSNKHFAOWELSW-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1N2C(SCC2=O)C3=CC(=CC=C3)C(=O)NCCCCC4=CC=CC=C4
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
