3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 0 0 0 0 0 0999 V2000
-1.1742 -2.1980 0.7755 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0369 3.9511 0.2986 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2812 -0.6416 -0.3136 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9081 0.4474 0.3927 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6122 0.7244 0.2244 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6099 2.1675 0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1828 2.7401 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4354 2.7755 -0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2213 2.5556 1.6848 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9878 1.8531 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4588 1.5185 -1.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6239 1.3496 1.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7795 -0.0197 0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5656 0.6803 -1.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2014 0.1766 -0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7305 0.5113 1.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7967 2.0439 -2.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6103 -1.4923 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1735 -1.9523 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4646 -2.4342 -0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2318 -2.1289 1.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3207 -2.9793 -0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9331 -3.7527 -0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7844 -2.1275 -0.9666 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6930 -3.7683 0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5043 2.5564 -0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1030 2.4056 -1.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3411 3.8677 -0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2833 2.3088 1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6974 2.0568 2.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1351 3.6349 1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7396 0.2171 0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2662 1.6048 2.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9388 0.4111 -2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2184 0.1361 1.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1092 1.4691 -2.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5437 3.1042 -2.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4565 1.9631 -3.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1876 -2.1100 0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1075 -1.3867 2.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1818 -3.1268 1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2361 -1.9805 0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5442 -2.8345 -1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2447 -4.0002 -0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2838 -2.8677 -1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4295 -4.6488 -0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4923 -1.8025 -0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6972 -1.3360 -1.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2112 -3.0058 -1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0667 -4.6266 0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 25 1 0 0 0 0
2 7 2 0 0 0 0
3 15 1 0 0 0 0
3 19 1 0 0 0 0
4 13 2 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
12 16 2 0 0 0 0
12 33 1 0 0 0 0
13 18 1 0 0 0 0
14 15 2 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 20 2 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
19 39 1 0 0 0 0
20 23 1 0 0 0 0
20 24 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 25 2 0 0 0 0
23 46 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
4. 国际命名与标识
4.1 IUPAC Name
3-methyl-N-[2-methyl-1-(2-methyl-4-propan-2-yloxyphenyl)-1-oxopropan-2-yl]thiophene-2-carboxamide
4.2 InChl
InChI=1S/C20H25NO3S/c1-12(2)24-15-7-8-16(14(4)11-15)18(22)20(5,6)21-19(23)17-13(3)9-10-25-17/h7-12H,1-6H3,(H,21,23)
4.3 InChlKey
WMKZDPFZIZQROT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(SC=C1)C(=O)NC(C)(C)C(=O)C2=C(C=C(C=C2)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
