3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
3.0231 -1.6729 -0.4689 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6131 0.9847 1.1881 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3594 -2.9922 -1.2707 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2424 -2.2098 0.1654 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9089 2.7579 -0.5944 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4862 -0.3535 -0.5560 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1385 1.4103 -1.9839 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3096 0.5626 -0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8802 -0.6632 -1.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6856 0.7258 -0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4723 -0.9593 -1.7200 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4946 -0.3994 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7481 -1.8668 -0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4538 1.8034 -0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2455 1.9602 0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8064 -0.3333 0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4348 -1.2616 -0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3382 0.8989 0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5585 2.0457 0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5689 -0.3243 0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5439 0.6549 0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6226 -1.2944 1.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6004 0.6647 1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6791 -1.2847 2.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6681 -0.3052 2.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5034 1.6832 -0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3535 -0.2316 1.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8177 -0.1357 -2.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4496 -1.8273 -2.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3611 2.2581 0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5640 1.6222 -1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8912 2.5365 -1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6791 2.8847 0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3549 -1.2670 0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9643 3.0153 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4976 0.3747 -1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9039 -2.0863 1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3773 1.4229 1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7333 -2.0392 3.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4907 -0.2976 2.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5042 -0.6898 0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8966 -0.9245 1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3444 0.0232 1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6217 0.5337 -2.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1361 2.0870 -2.7398 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 18 1 0 0 0 0
2 27 1 0 0 0 0
3 13 2 0 0 0 0
4 17 2 0 0 0 0
5 26 2 0 0 0 0
6 17 1 0 0 0 0
6 20 1 0 0 0 0
6 36 1 0 0 0 0
7 26 1 0 0 0 0
7 44 1 0 0 0 0
7 45 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 12 2 0 0 0 0
10 15 1 0 0 0 0
11 17 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 16 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 19 2 0 0 0 0
15 33 1 0 0 0 0
16 18 2 0 0 0 0
16 34 1 0 0 0 0
18 19 1 0 0 0 0
19 35 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
21 26 1 0 0 0 0
22 24 1 0 0 0 0
22 37 1 0 0 0 0
23 25 1 0 0 0 0
23 38 1 0 0 0 0
24 25 2 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]benzamide
4.2 InChl
InChI=1S/C20H18N2O5/c1-11-13-8-7-12(26-2)9-17(13)27-20(25)15(11)10-18(23)22-16-6-4-3-5-14(16)19(21)24/h3-9H,10H2,1-2H3,(H2,21,24)(H,22,23)
4.3 InChlKey
XSPBZVKBKJLIQZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2)OC)CC(=O)NC3=CC=CC=C3C(=O)N
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
