3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
3.4695 -1.5081 0.7976 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3298 2.5498 -1.6369 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1997 -3.3865 0.7394 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6920 -2.0001 1.1676 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2528 2.3539 0.9806 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4808 2.8484 0.1279 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1112 -2.4522 -0.6146 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5902 -0.2507 -0.9058 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4088 -1.5380 -0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7911 0.4734 -0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2643 -2.4076 -1.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6890 -0.1813 0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3684 -2.2291 0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0986 1.7952 -0.7991 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5671 0.4763 -1.7454 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8747 -2.2552 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8479 0.4301 0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3561 -2.3782 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2555 2.4238 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1291 1.7417 0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9225 -0.9833 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7891 -0.5959 -0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5709 -0.1053 1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3146 0.6962 -0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0965 1.1869 1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9683 1.5876 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0850 3.7082 1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5436 -3.4668 -1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0484 -2.1586 -2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3457 -0.0943 -1.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2266 1.3861 -1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9811 0.7297 -2.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5235 -0.1147 1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0569 -3.0774 -0.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1986 -2.7287 1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1612 -2.6506 -1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4817 3.4482 -0.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0636 -1.2818 -1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8954 -0.4072 1.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7245 3.4306 -1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9928 1.0028 -1.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7861 1.8273 1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2871 3.2594 0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0074 3.9029 1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4213 3.3263 2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5861 4.6691 1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 14 1 0 0 0 0
2 40 1 0 0 0 0
3 13 2 0 0 0 0
4 16 2 0 0 0 0
5 20 1 0 0 0 0
5 43 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 16 1 0 0 0 0
7 18 1 0 0 0 0
7 36 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 12 1 0 0 0 0
10 14 2 0 0 0 0
11 16 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 17 2 0 0 0 0
14 19 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
17 20 1 0 0 0 0
17 33 1 0 0 0 0
18 21 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 20 2 0 0 0 0
19 37 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 38 1 0 0 0 0
23 25 2 0 0 0 0
23 39 1 0 0 0 0
24 26 2 0 0 0 0
24 41 1 0 0 0 0
25 26 1 0 0 0 0
25 42 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]acetamide
4.2 InChl
InChI=1S/C20H19NO6/c1-11-15(20(25)27-17-8-13(22)7-16(23)19(11)17)9-18(24)21-10-12-3-5-14(26-2)6-4-12/h3-8,22-23H,9-10H2,1-2H3,(H,21,24)
4.3 InChlKey
GDNLUQOUDPBLHI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=CC(=CC(=C12)O)O)CC(=O)NCC3=CC=C(C=C3)OC
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
