3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 43 0 0 0 0 0 0 0999 V2000
1.0903 -1.2583 0.1353 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.3657 -2.7175 1.0296 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7424 0.2548 -0.1216 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9921 -1.9190 0.0210 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6035 -0.6654 0.1646 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4292 0.4049 0.1613 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2515 1.0830 0.0955 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2427 -2.3151 -0.3164 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0181 2.8167 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5687 1.4206 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5296 3.5669 -1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5788 3.0411 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5037 3.6619 1.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2982 -0.2264 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0436 -1.9844 0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4327 -0.0422 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7644 -3.6623 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9610 -1.4999 -1.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7818 -0.7151 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0933 -0.2161 -0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0260 0.9716 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8650 4.6098 -1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4350 3.5642 -1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9091 3.0696 -2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8375 4.1053 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0448 2.5480 -0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0265 2.6184 0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4081 3.6628 1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8395 4.7033 1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8641 3.2345 2.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3990 0.6196 0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3086 0.5371 -0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6168 -4.2258 -1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2578 -4.1850 0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8325 -3.6006 0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2811 -0.8412 -1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4516 -2.1501 -2.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7212 -0.9149 -0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2219 -0.8664 -1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3158 -0.7817 0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0696 0.6473 -0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8035 1.5577 -1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8959 1.6410 0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 15 2 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 10 2 0 0 0 0
7 10 1 0 0 0 0
7 14 2 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
16 19 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
20 21 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-[[5-tert-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
4.2 InChl
InChI=1S/C13H22N4O3S/c1-7-20-9(18)8-21-11-14-10(13(2,3)4)15-17(11)12(19)16(5)6/h7-8H2,1-6H3
4.3 InChlKey
NKNFWVNSBIXGLL-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)CSC1=NC(=NN1C(=O)N(C)C)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
