3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 0 0 0 0 0 0999 V2000
-1.3545 2.0999 0.0492 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.6970 2.7549 -1.2079 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6893 2.7146 1.3301 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3977 0.4947 0.0936 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8673 -1.2719 -0.0907 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2276 1.0151 -0.0950 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9147 0.7007 -0.0269 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1886 2.9659 -0.0287 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0816 0.4855 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3209 -0.1467 1.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4017 -0.1253 -1.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2199 -2.0439 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8933 -1.4187 1.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9741 -1.3973 -1.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3406 1.9031 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9841 0.4915 2.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1536 0.5364 -2.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6661 -2.2434 0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8276 -1.8434 -0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2561 0.0685 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8322 -3.4038 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3642 2.3851 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1591 -2.4215 2.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3928 -2.3001 -2.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0873 -1.9281 2.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2308 -1.8904 -2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6677 -3.2042 0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7053 -1.8981 0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3548 -2.6785 -0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0400 -1.1376 -1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7083 1.2668 2.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0412 -0.2506 3.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9515 0.8514 2.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2920 -0.1825 -3.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8765 1.3354 -2.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1187 0.8750 -2.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4346 -3.5610 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4987 -3.5426 -0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0496 -4.1681 0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3232 2.8847 -0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1865 -1.4755 2.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1243 -2.7794 2.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7754 -3.1481 2.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8519 -1.4641 -2.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1576 -3.0722 -2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5989 -2.7152 -2.9056 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 9 1 0 0 0 0
1 15 1 0 0 0 0
4 20 2 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 20 1 0 0 0 0
6 22 1 0 0 0 0
7 15 2 0 0 0 0
8 15 1 0 0 0 0
8 22 2 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
11 14 2 0 0 0 0
11 17 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
12 21 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 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 23 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
19 24 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N,N-diethyl-3-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole-1-carboxamide
4.2 InChl
InChI=1S/C16H22N4O3S/c1-6-19(7-2)16(21)20-10-17-15(18-20)24(22,23)14-12(4)8-11(3)9-13(14)5/h8-10H,6-7H2,1-5H3
4.3 InChlKey
HFEJHAAIJZXXRE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC)C(=O)N1C=NC(=N1)S(=O)(=O)C2=C(C=C(C=C2C)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
