3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 71 0 1 0 0 0 0 0999 V2000
4.7349 -1.6565 0.8113 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8695 -0.2215 -1.3824 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4131 0.9575 1.7908 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6113 0.8705 1.0906 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9793 1.4071 0.2307 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4758 0.3904 -1.3707 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6905 -0.8854 -0.1771 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0133 -0.1206 -0.1033 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4574 0.3552 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5536 1.8768 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9134 2.3965 -1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4971 1.8527 -1.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9481 -1.6468 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5220 -2.1513 -0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9223 0.1055 -0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4087 -1.4580 0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1808 0.3887 0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4756 0.5978 0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5672 -0.0697 -0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7733 1.1882 -1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7541 -1.1706 -0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1922 0.7329 1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8191 0.5114 0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8447 -0.1901 0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8549 0.1780 -0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6134 -2.5362 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5999 -0.4030 -1.9505 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2453 -0.2789 -1.6448 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6899 -1.0782 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4853 -0.0002 0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2540 -2.3462 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4338 0.2990 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2097 -0.0276 2.7992 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9576 2.1325 1.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4044 0.2613 0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1137 -0.0816 -0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8299 0.0117 1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6022 2.1899 0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0438 2.3147 0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5275 2.1002 -2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8913 3.4919 -1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8368 2.2635 -0.6422 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1009 2.1828 -2.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5098 0.0903 -1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5715 -2.0607 -0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3526 -2.0194 0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0955 -1.8865 -1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5293 -3.2463 -0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2406 0.8557 1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6484 1.4574 -0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1832 2.0961 -1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1220 0.8542 -2.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1501 -1.9730 0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1025 -1.5452 -1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6283 -1.0074 0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9171 1.0973 2.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0371 -3.5312 0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8959 -0.7592 -2.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5077 -0.5378 -2.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0537 0.9771 0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6451 -3.1951 -0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1946 -1.7284 -0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9788 0.4860 3.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1087 -0.6340 2.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3652 -0.6740 2.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7185 2.8575 1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5663 2.4797 0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1963 2.1225 1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 15 1 0 0 0 0
2 19 1 0 0 0 0
3 23 1 0 0 0 0
3 33 1 0 0 0 0
4 24 1 0 0 0 0
4 34 1 0 0 0 0
5 32 2 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 44 1 0 0 0 0
7 29 1 0 0 0 0
7 32 1 0 0 0 0
7 62 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 11 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 12 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 14 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 18 1 0 0 0 0
15 20 1 0 0 0 0
15 21 1 0 0 0 0
16 24 2 0 0 0 0
16 26 1 0 0 0 0
17 19 2 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
18 22 2 0 0 0 0
18 49 1 0 0 0 0
19 27 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
23 25 2 0 0 0 0
24 30 1 0 0 0 0
25 28 1 0 0 0 0
25 32 1 0 0 0 0
26 31 2 0 0 0 0
26 57 1 0 0 0 0
27 28 2 0 0 0 0
27 58 1 0 0 0 0
28 59 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 60 1 0 0 0 0
31 61 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
34 66 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-methoxy-N-[3-methoxy-4-(2-piperidin-2-ylethoxy)phenyl]-2,2-dimethylchromene-6-carboxamide
4.2 InChl
InChI=1S/C27H34N2O5/c1-27(2)14-12-20-22(34-27)11-9-21(25(20)32-4)26(30)29-19-8-10-23(24(17-19)31-3)33-16-13-18-7-5-6-15-28-18/h8-12,14,17-18,28H,5-7,13,15-16H2,1-4H3,(H,29,30)
4.3 InChlKey
QGEKYFVMAGLOKW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C=CC(=C2OC)C(=O)NC3=CC(=C(C=C3)OCCC4CCCCN4)OC)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
