3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 0 0 0 0 0 0999 V2000
-4.6113 0.4863 -0.7808 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0213 -2.4001 -0.6056 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6723 -0.1419 -2.0861 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7955 1.6663 -0.5672 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6826 -1.7993 0.9663 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -0.6410 0.6691 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4036 0.4696 1.3549 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1642 2.8596 -1.2516 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1070 -0.7319 0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7571 -1.2427 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2691 0.8709 -0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3799 -2.3112 -0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6646 -1.3666 0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3141 0.1433 -0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4959 1.8936 0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7542 -1.2263 0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8691 1.4740 0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0902 -3.3083 -1.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6236 0.4470 -0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8054 2.1973 0.9695 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2371 -0.1994 1.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6434 -2.1174 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4986 -0.9550 0.8413 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6094 -0.0638 1.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0156 -1.9818 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2694 1.7995 0.8272 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9292 -0.8141 1.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7991 0.7746 1.5752 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5010 1.1458 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1081 0.1748 -0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5503 2.4588 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7498 0.5482 -1.6508 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7495 1.8912 -1.9915 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1444 -0.2639 1.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8425 -1.5423 0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1433 -0.6646 -1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6805 2.4632 1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8423 -4.3207 -1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8101 -3.2166 -2.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1750 -3.1860 -1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4442 -0.1234 -0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9841 3.0001 1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5618 0.5026 1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3069 -2.9294 -0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9401 0.7301 2.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6924 -2.6836 -0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9059 0.9086 0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3101 2.1870 1.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6863 2.5519 0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8460 1.6004 2.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2908 -0.0853 2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7680 1.2603 1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0954 -0.8706 -0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0881 3.2570 0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2354 -0.1887 -2.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2364 2.2341 -2.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
5 27 2 0 0 0 0
6 10 1 0 0 0 0
6 13 2 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
7 52 1 0 0 0 0
8 31 1 0 0 0 0
8 33 2 0 0 0 0
9 10 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 12 2 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 18 1 0 0 0 0
13 16 1 0 0 0 0
14 19 1 0 0 0 0
14 36 1 0 0 0 0
15 20 2 0 0 0 0
15 37 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
17 26 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
21 24 1 0 0 0 0
21 43 1 0 0 0 0
22 25 2 0 0 0 0
22 44 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
23 27 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
28 29 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 30 1 0 0 0 0
29 31 2 0 0 0 0
30 32 2 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
32 33 1 0 0 0 0
32 55 1 0 0 0 0
33 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide
4.2 InChl
InChI=1S/C25H23N3O4S/c1-17-5-11-22(12-6-17)33(30,31)16-23-18(2)32-25(28-23)21-9-7-20(8-10-21)24(29)27-15-19-4-3-13-26-14-19/h3-14H,15-16H2,1-2H3,(H,27,29)
4.3 InChlKey
DLFCEZOMHBPDGI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)CC2=C(OC(=N2)C3=CC=C(C=C3)C(=O)NCC4=CN=CC=C4)C
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
