3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 60 0 0 0 0 0 0 0999 V2000
2.2421 -1.4172 -0.2155 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.5169 0.0621 0.1860 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6439 -1.9360 0.0642 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3938 -2.3986 -0.1915 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4242 2.6217 -0.4255 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9998 -0.7152 0.3307 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2552 3.4157 0.7216 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0737 -2.4030 -0.9314 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1785 -0.9434 0.0066 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0551 -0.0832 -0.0049 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2187 -1.9504 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7651 0.7538 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5977 -1.2943 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1392 -2.7012 -1.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0387 -2.9172 1.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4889 0.2512 1.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4558 2.2443 0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5894 0.4768 -0.9581 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8189 -1.2516 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3535 0.0373 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1754 1.1410 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5529 0.7877 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7314 -0.5722 -0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6654 1.7706 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6623 2.4814 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9438 -1.3181 -0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1921 3.9119 -0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2730 -1.3685 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5391 3.8541 -1.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2790 -0.5398 1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9800 -3.3966 -1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2254 -3.2921 -1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1871 -2.0045 -2.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0154 -2.3758 2.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8720 -3.6278 1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1225 -3.5110 1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4451 0.0321 0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9653 -0.7259 1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8010 0.1800 2.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2951 0.9408 1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8971 2.5971 -0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8205 2.4393 1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3668 2.8442 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9745 0.5784 -1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0478 -0.5146 -0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4194 1.1893 -1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5553 0.7960 0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0482 1.8759 0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4903 1.4772 -0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3564 2.7587 -0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3235 4.1924 0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4487 4.6489 -0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1857 -2.3629 0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5928 -1.4688 -0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4235 3.5580 -2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1806 3.1030 -0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0416 4.8245 -1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3594 0.4645 0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9604 -0.4158 2.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2660 -1.0103 1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 23 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 13 2 0 0 0 0
4 19 2 0 0 0 0
5 25 1 0 0 0 0
5 27 1 0 0 0 0
6 26 1 0 0 0 0
6 28 1 0 0 0 0
7 25 2 0 0 0 0
8 26 2 0 0 0 0
9 11 1 0 0 0 0
9 19 1 0 0 0 0
9 37 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
10 47 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
21 25 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 26 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
27 29 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
28 30 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
diethyl 3-methyl-5-[[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoylamino]thiophene-2,4-dicarboxylate
4.2 InChl
InChI=1S/C20H30N2O7S/c1-9-27-15(23)12-11(3)13(16(24)28-10-2)30-14(12)21-18(26)22-20(7,8)17(25)29-19(4,5)6/h9-10H2,1-8H3,(H2,21,22,26)
4.3 InChlKey
ZELBZTGVBYAVDL-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=O)NC(C)(C)C(=O)OC(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
