3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
5.3573 -1.8431 0.4064 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1234 1.6349 0.8630 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4426 -2.0023 0.1363 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0958 -1.3621 -0.3054 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8964 -3.5210 0.1942 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3426 2.5777 0.4065 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2890 0.4598 0.4839 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5382 0.9260 0.2577 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9324 0.4080 -0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0240 -0.4865 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2539 -0.0917 -0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5241 1.7399 -0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7484 -0.0946 0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3622 1.2320 0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2486 2.1480 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5435 -1.3867 -0.5611 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2531 0.8452 -1.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5960 -2.3428 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8650 0.3148 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0763 0.6673 0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8081 -0.7008 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1482 -0.3841 -0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2293 1.6399 -0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5287 0.9446 -0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5692 1.9565 -0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2420 1.3612 0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4441 0.0034 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0286 -2.6896 1.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3682 -1.9541 -1.5741 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1832 2.4868 -0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1006 -0.8360 1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9536 3.1864 -0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5104 -1.7902 -0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1909 0.3362 -1.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8635 1.2766 -2.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5011 1.6569 -0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0157 0.1384 1.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2227 -0.0446 -0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5056 2.4495 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5709 1.1989 -0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8661 2.9910 -0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1803 -1.0602 0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1592 -0.5402 0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2821 -3.3823 1.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3251 -2.0077 2.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8871 -3.2770 0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4677 -2.4234 -1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7509 -1.2033 -2.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1315 -2.7245 -1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 18 1 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
3 21 1 0 0 0 0
3 28 1 0 0 0 0
4 22 1 0 0 0 0
4 29 1 0 0 0 0
5 18 2 0 0 0 0
6 26 2 0 0 0 0
7 8 1 0 0 0 0
7 26 1 0 0 0 0
7 43 1 0 0 0 0
8 27 2 3 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 15 2 0 0 0 0
12 30 1 0 0 0 0
13 14 2 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
15 32 1 0 0 0 0
16 18 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
19 21 2 0 0 0 0
19 23 1 0 0 0 0
19 27 1 0 0 0 0
20 26 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 22 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
23 39 1 0 0 0 0
24 25 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
27 42 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(2,3-dimethoxyphenyl)methylideneamino]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
4.2 InChl
InChI=1S/C21H20N2O6/c1-13-9-20(25)29-18-10-15(7-8-16(13)18)28-12-19(24)23-22-11-14-5-4-6-17(26-2)21(14)27-3/h4-11H,12H2,1-3H3,(H,23,24)
4.3 InChlKey
JAAJVNOBBCMOSO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)OCC(=O)NN=CC3=C(C(=CC=C3)OC)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
