3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
0.1689 -1.4512 0.0575 S 0 0 0 0 0 0 0 0 0 0 0 0
4.1911 -0.9151 0.2833 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0180 3.1035 1.3085 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5774 -2.0302 -0.0438 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8610 0.2149 0.0243 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0838 3.2001 -0.9804 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3042 -1.2662 -0.1343 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4994 -0.6523 -0.1563 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2171 0.4120 -0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9920 -1.7251 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0767 1.2664 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7839 0.5336 0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7639 -0.8456 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1859 0.3924 -1.8087 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5635 1.0080 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4756 1.0950 0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1007 -2.6377 -1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0159 -2.5883 1.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4970 0.1244 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1636 2.5015 0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8193 -0.8280 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2451 -0.4087 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7851 0.8540 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1760 0.6428 -0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0234 2.2387 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2646 1.4549 1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2093 0.0938 -2.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4057 1.3828 -2.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9199 -0.3188 -2.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6825 2.0404 -0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6595 0.9945 1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3980 0.4130 -0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0793 -3.1305 -1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9991 -2.0856 -1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3280 -3.4146 -1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9503 -3.1582 1.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1812 -3.2963 1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9716 -1.9615 2.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2118 1.1686 0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2338 2.7455 -1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1271 4.1924 -0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2681 1.8012 -0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2850 -2.2781 -0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9672 1.3786 -0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 20 2 0 0 0 0
4 21 2 0 0 0 0
5 19 1 0 0 0 0
5 21 1 0 0 0 0
5 39 1 0 0 0 0
6 20 1 0 0 0 0
6 40 1 0 0 0 0
6 41 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
7 43 1 0 0 0 0
8 24 2 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
11 12 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 19 2 0 0 0 0
16 20 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
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
23 42 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(3-carbamoyl-5,5,7,7-tetramethyl-4H-thieno[2,3-c]pyran-2-yl)-1H-pyrazole-5-carboxamide
4.2 InChl
InChI=1S/C16H20N4O3S/c1-15(2)7-8-10(12(17)21)14(24-11(8)16(3,4)23-15)19-13(22)9-5-6-18-20-9/h5-6H,7H2,1-4H3,(H2,17,21)(H,18,20)(H,19,22)
4.3 InChlKey
GHTGYZMBQPXTCQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CC2=C(C(O1)(C)C)SC(=C2C(=O)N)NC(=O)C3=CC=NN3)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
