3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 0 0 0 0 0 0999 V2000
2.7831 -0.8324 0.2452 S 0 0 0 0 0 0 0 0 0 0 0 0
1.8638 2.0228 0.0062 Si 0 0 0 0 0 0 0 0 0 0 0 0
-1.4394 0.3847 -1.5300 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7530 0.4635 0.7528 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4461 0.2138 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2697 -0.4940 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8815 2.7812 1.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3517 2.6862 -1.6527 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6848 2.2462 0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4712 -1.9024 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7922 -2.2245 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0042 0.1460 -0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6126 -2.9072 -0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4120 -3.5612 0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0595 1.0790 0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0998 0.0104 0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9878 -0.1122 -0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0395 2.2442 2.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1800 3.8225 1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1898 2.7782 1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2706 2.6097 -1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6236 3.7421 -1.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8428 2.1417 -2.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2785 1.7788 -0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9373 3.3118 0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0073 1.8364 1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3818 -2.5715 -0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2351 -3.8643 -0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0896 -3.0840 0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8283 -4.1862 0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4521 -4.0657 -0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4322 -3.5147 0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3740 0.2360 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1856 1.6729 1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1077 1.7531 -0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1417 -0.6982 1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7252 -0.9071 -0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9948 0.5708 -1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 11 1 0 0 0 0
2 5 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 12 2 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
4 33 1 0 0 0 0
5 6 2 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 17 2 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,5-dimethyl-N-prop-2-enyl-2-trimethylsilylthiophene-3-carboxamide
4.2 InChl
InChI=1S/C13H21NOSSi/c1-7-8-14-12(15)11-9(2)10(3)16-13(11)17(4,5)6/h7H,1,8H2,2-6H3,(H,14,15)
4.3 InChlKey
MXMXHPPIGKYTAR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(SC(=C1C(=O)NCC=C)[Si](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
