3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 0 0 0 0 0 0999 V2000
3.7144 2.4137 0.5970 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3709 -0.9176 1.3069 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4114 -3.1255 -0.1205 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2659 -1.1332 -0.6839 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3124 4.0126 0.2576 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6394 2.9873 -1.0098 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9941 -1.9200 0.8272 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9813 2.7553 0.5699 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9773 0.1832 0.4509 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2926 0.0677 0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6613 0.4676 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3626 1.0506 0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7496 -0.4305 -0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8738 -1.2691 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6482 -0.5933 0.9687 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0484 0.7393 0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9644 1.7761 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5594 -1.5961 0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3248 -0.1372 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2555 0.8625 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9941 2.8285 0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5997 -0.9428 0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9394 -0.7765 -1.8094 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6446 0.0371 1.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7171 -1.4759 0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0404 -1.8147 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9711 -0.8149 -0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5785 0.5237 -0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9444 -0.6961 0.7497 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6394 -1.8011 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9790 -1.6348 -2.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8290 -2.1471 -1.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8778 2.2703 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3995 -4.0850 0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1536 -0.0522 -0.9622 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3617 4.3882 -1.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5554 -2.0779 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3795 1.5493 1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9592 2.1318 -0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2531 -2.6389 0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4647 -0.6840 1.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2849 -0.3868 -2.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7762 0.7162 1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4168 0.6002 0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0077 -2.2517 0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7436 1.1725 0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2781 1.3288 -0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3012 -2.2004 0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1265 -1.9045 -3.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6384 -2.8156 -1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6051 -4.0860 -0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0154 -3.9664 1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8728 -5.0719 0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2742 0.6055 -0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1370 -0.4888 -1.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8571 0.4935 -1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5307 4.8755 -0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3331 4.5456 -1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0444 4.8191 -1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 21 1 0 0 0 0
2 15 1 0 0 0 0
2 24 1 0 0 0 0
3 26 1 0 0 0 0
3 34 1 0 0 0 0
4 27 1 0 0 0 0
4 35 1 0 0 0 0
5 21 2 0 0 0 0
6 33 1 0 0 0 0
6 36 1 0 0 0 0
7 29 2 0 0 0 0
8 33 2 0 0 0 0
9 19 1 0 0 0 0
9 29 1 0 0 0 0
9 46 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
11 17 2 0 0 0 0
12 16 1 0 0 0 0
13 22 2 0 0 0 0
13 23 1 0 0 0 0
14 18 2 0 0 0 0
14 37 1 0 0 0 0
15 16 2 0 0 0 0
15 18 1 0 0 0 0
16 38 1 0 0 0 0
17 21 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
19 25 2 0 0 0 0
20 28 2 0 0 0 0
20 33 1 0 0 0 0
22 30 1 0 0 0 0
22 41 1 0 0 0 0
23 31 2 0 0 0 0
23 42 1 0 0 0 0
24 29 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 26 1 0 0 0 0
25 45 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 47 1 0 0 0 0
30 32 2 0 0 0 0
30 48 1 0 0 0 0
31 32 1 0 0 0 0
31 49 1 0 0 0 0
32 50 1 0 0 0 0
34 51 1 0 0 0 0
34 52 1 0 0 0 0
34 53 1 0 0 0 0
35 54 1 0 0 0 0
35 55 1 0 0 0 0
35 56 1 0 0 0 0
36 57 1 0 0 0 0
36 58 1 0 0 0 0
36 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 4,5-dimethoxy-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]benzoate
4.2 InChl
InChI=1S/C27H23NO8/c1-32-23-12-20(27(31)34-3)21(14-24(23)33-2)28-25(29)15-35-17-9-10-18-19(16-7-5-4-6-8-16)13-26(30)36-22(18)11-17/h4-14H,15H2,1-3H3,(H,28,29)
4.3 InChlKey
ZOLDKQDCSXFCGP-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C(=C1)C(=O)OC)NC(=O)COC2=CC3=C(C=C2)C(=CC(=O)O3)C4=CC=CC=C4)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
