3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 62 0 1 0 0 0 0 0999 V2000
0.2636 0.5110 1.9684 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.8194 -3.4503 1.0710 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.3054 0.4779 -1.9439 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5603 0.0005 -1.1326 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7919 -3.3352 2.1435 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7382 -4.4136 1.1828 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4280 0.4249 -0.5801 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9431 0.2912 -0.5493 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1055 -1.9016 0.8263 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6981 0.2136 1.0074 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1173 0.5541 0.7340 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1918 0.2674 -3.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9577 -0.7112 0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0837 0.3980 -1.8066 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8653 1.8827 0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3858 0.3209 0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0669 0.2507 -4.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7663 1.4583 -3.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5843 -1.0427 -2.8879 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1342 -0.0399 0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1919 3.0860 0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2206 1.8904 1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7318 0.0572 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1994 -1.2460 1.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2048 -0.1688 -0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4146 1.2381 1.5353 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8739 4.2970 0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9025 3.1013 1.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2292 4.3045 1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6695 -3.7795 -0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3276 -4.9369 -0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3860 -0.7096 1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7804 -0.7828 0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4588 0.1526 -5.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6502 1.1742 -4.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7730 -0.5881 -4.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1289 1.6197 -4.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6710 1.3526 -2.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2673 2.3851 -2.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8293 -1.4331 -3.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5496 -0.9645 -2.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0014 -1.8228 -2.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4649 -1.8438 0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1392 3.1078 0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7875 0.9820 1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9146 0.2504 1.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2095 -1.3748 2.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5166 -1.1456 2.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9289 -2.1687 1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2106 -0.2281 0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1822 0.6890 -1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0464 -1.0710 -0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4403 1.2429 1.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7444 1.3419 2.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2858 2.1317 0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3504 5.2339 0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9579 3.1079 1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7603 5.2473 1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6556 -3.0637 -1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3452 -5.6598 0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8715 -5.1837 -1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 5 2 0 0 0 0
2 6 2 0 0 0 0
2 9 1 0 0 0 0
2 30 1 0 0 0 0
3 14 2 0 0 0 0
4 23 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
8 16 2 0 0 0 0
9 13 1 0 0 0 0
9 43 1 0 0 0 0
10 16 1 0 0 0 0
10 23 1 0 0 0 0
10 46 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
15 21 2 0 0 0 0
15 22 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 23 1 0 0 0 0
20 24 1 0 0 0 0
20 25 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
21 44 1 0 0 0 0
22 28 2 0 0 0 0
22 45 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 29 2 0 0 0 0
27 56 1 0 0 0 0
28 29 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
30 31 2 0 0 0 0
30 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-(2,2-dimethylpropanoyl)-5-[(ethenylsulfonylamino)methyl]-5-phenyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
4.2 InChl
InChI=1S/C21H30N4O4S2/c1-8-31(28,29)22-14-21(15-12-10-9-11-13-15)25(17(27)20(5,6)7)24-18(30-21)23-16(26)19(2,3)4/h8-13,22H,1,14H2,2-7H3,(H,23,24,26)
4.3 InChlKey
CXVCYVMLABWRLX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C(=O)NC1=NN(C(S1)(CNS(=O)(=O)C=C)C2=CC=CC=C2)C(=O)C(C)(C)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
