3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 0 0 0 0 0 0999 V2000
6.4164 2.1727 0.5217 S 0 0 0 0 0 0 0 0 0 0 0 0
7.4389 2.0595 1.5437 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4642 3.2359 -0.4629 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4266 1.2523 -2.1519 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5269 0.9403 -0.4872 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1445 0.6262 0.6495 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7344 -0.6173 -0.9012 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8508 -0.8341 -1.2730 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2687 1.7953 1.0118 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1050 -0.1182 0.0777 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7893 0.6408 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6906 1.9982 0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0676 0.5063 -1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8361 2.2345 1.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3299 0.6169 -0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5926 0.4511 -1.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0710 -1.5618 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5059 -0.8894 -1.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7821 -2.6820 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6612 -1.2853 1.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6661 -0.1331 -1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1065 -3.5909 0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9856 -2.1941 2.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2227 -2.9715 -1.5965 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8860 -0.0595 1.7839 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7083 -3.3468 2.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1553 -0.4636 -0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2196 -1.2972 -1.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3400 0.7243 -0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5057 -0.9324 -0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6260 1.0891 0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7088 0.2608 -0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0327 0.6362 0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5659 1.7368 1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8647 -0.1084 0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6803 2.8033 -0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7490 2.0888 0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0741 -0.4565 -1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0845 1.2762 -1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7527 3.2209 1.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8435 1.4777 2.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2229 0.5447 -0.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3719 -0.1770 0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3172 -1.9681 -1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6377 -0.5378 -2.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6711 -4.4920 0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6802 -2.0183 3.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2156 -4.0518 -1.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5774 -2.5310 -2.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2434 -2.6100 -1.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1332 0.8059 1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1111 0.2383 2.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1869 -0.2665 1.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9611 -4.0545 2.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7953 -1.7154 -1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0720 -2.2286 -1.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5548 1.4166 0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3248 -1.6030 -1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7530 2.0248 0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2179 2.4425 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
4 16 2 0 0 0 0
5 21 2 0 0 0 0
6 10 1 0 0 0 0
6 34 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 21 1 0 0 0 0
8 27 1 0 0 0 0
8 55 1 0 0 0 0
9 33 1 0 0 0 0
9 34 2 0 0 0 0
10 33 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 22 1 0 0 0 0
19 24 1 0 0 0 0
20 23 2 0 0 0 0
20 25 1 0 0 0 0
22 26 2 0 0 0 0
22 46 1 0 0 0 0
23 26 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 56 1 0 0 0 0
29 31 2 0 0 0 0
29 57 1 0 0 0 0
30 32 2 0 0 0 0
30 58 1 0 0 0 0
31 32 1 0 0 0 0
31 59 1 0 0 0 0
32 33 1 0 0 0 0
34 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2,6-dimethylphenyl)-N-[2-[4-(1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]-1,1-dioxothiane-4-carboxamide
4.2 InChl
InChI=1S/C24H26N4O5S/c1-16-4-3-5-17(2)22(16)28(24(30)19-10-12-34(31,32)13-11-19)14-21(29)26-20-8-6-18(7-9-20)23-25-15-33-27-23/h3-9,15,19H,10-14H2,1-2H3,(H,26,29)
4.3 InChlKey
MNHNIVNAFBSLLX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)C)N(CC(=O)NC2=CC=C(C=C2)C3=NOC=N3)C(=O)C4CCS(=O)(=O)CC4
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
