3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
5.1292 1.4215 2.0984 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.4625 0.1938 -0.4516 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5016 -2.3157 -1.1758 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9533 -4.2307 1.4612 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1057 -2.7712 1.8084 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1936 -2.4743 -1.0723 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4504 -0.1891 -1.4222 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2655 -2.0187 0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7626 -0.9652 -0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4332 0.0866 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8940 -0.1485 -1.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2651 -2.2174 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7281 0.3169 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5076 -3.1760 0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4951 -1.0631 -0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6040 -1.8881 1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2402 -3.2714 0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3172 -0.6231 0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3890 1.6041 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9792 1.4043 0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2315 -1.1030 -1.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7211 -1.3572 -1.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1524 2.6717 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6123 1.6226 -0.8635 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7902 2.8016 0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5800 3.6702 0.9408 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2366 2.8384 -1.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4145 4.0174 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9909 3.1278 2.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6379 4.0357 -0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1335 -0.7470 0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5299 0.0829 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2136 0.6459 -2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2863 -1.0958 -1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1428 -0.2365 -1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3573 -4.1684 0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3040 -0.4992 1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9574 0.6866 -1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9972 -0.3684 -0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0063 -0.6890 -2.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6663 2.8796 -0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0927 0.7003 -1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8380 2.8048 0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5998 4.7322 0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1885 2.8529 -1.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9487 4.9499 0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4861 3.6521 2.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8405 -4.0522 1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1239 4.9824 -0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 29 1 0 0 0 0
2 9 1 0 0 0 0
2 13 1 0 0 0 0
3 12 1 0 0 0 0
3 21 1 0 0 0 0
4 14 1 0 0 0 0
4 48 1 0 0 0 0
5 16 2 0 0 0 0
6 22 2 0 0 0 0
7 11 1 0 0 0 0
7 22 1 0 0 0 0
7 38 1 0 0 0 0
8 9 1 0 0 0 0
8 14 2 0 0 0 0
8 16 1 0 0 0 0
9 15 2 0 0 0 0
10 11 1 0 0 0 0
10 20 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 15 1 0 0 0 0
12 17 2 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 17 1 0 0 0 0
15 35 1 0 0 0 0
16 18 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 24 2 0 0 0 0
19 25 1 0 0 0 0
20 23 2 0 0 0 0
21 22 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
23 26 1 0 0 0 0
23 41 1 0 0 0 0
24 27 1 0 0 0 0
24 42 1 0 0 0 0
25 28 2 0 0 0 0
25 43 1 0 0 0 0
26 29 2 0 0 0 0
26 44 1 0 0 0 0
27 30 2 0 0 0 0
27 45 1 0 0 0 0
28 30 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
30 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy-N-(2-thiophen-2-ylethyl)acetamide
4.2 InChl
InChI=1S/C23H19NO5S/c25-18-11-16(28-14-22(27)24-9-8-17-7-4-10-30-17)12-21-23(18)19(26)13-20(29-21)15-5-2-1-3-6-15/h1-7,10-13,25H,8-9,14H2,(H,24,27)
4.3 InChlKey
CRXZVBWGXHGUKS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OCC(=O)NCCC4=CC=CS4)O
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
