3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 0 0 0 0 0 0999 V2000
-8.2015 -1.3543 0.0720 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3972 -0.4309 0.4427 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9984 -0.0540 0.1366 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3183 1.6873 0.2681 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2620 -0.0867 -2.0684 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0240 -2.7219 0.3020 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3951 3.1694 -0.3059 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6996 -0.1598 0.5421 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9285 0.6214 0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8732 -1.6052 0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0152 0.0320 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0080 -2.1010 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4624 0.4730 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1386 0.1640 0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0981 0.8890 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8394 1.3173 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3557 -0.2781 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3391 1.3339 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1525 1.9937 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6021 0.3193 -0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6494 1.9522 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3455 0.9128 -1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4897 0.5684 1.4523 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2330 1.1616 1.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4758 0.8899 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9721 -1.5046 0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3697 -1.5317 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1137 -0.3465 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0293 -1.4230 -2.5094 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2211 -3.8875 0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2303 0.5686 1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7527 1.6716 0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9533 -2.1508 0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1180 -1.7698 1.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9653 0.5454 -0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7666 0.1410 -1.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2182 -3.1539 0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7496 -2.0175 -1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6271 3.0320 -0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0930 1.0446 -2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9350 0.4332 2.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2879 1.4845 2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0451 1.8021 -0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3425 -2.3756 0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1995 -0.3920 -0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -2.1403 -1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6254 -1.5952 -3.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9726 -1.5671 -2.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5806 -4.0679 -0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9028 -4.7410 0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6512 -3.8499 1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 13 2 0 0 0 0
5 20 1 0 0 0 0
5 29 1 0 0 0 0
6 27 1 0 0 0 0
6 30 1 0 0 0 0
7 19 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
14 20 2 0 0 0 0
14 23 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
15 25 1 0 0 0 0
16 19 1 0 0 0 0
16 21 2 3 0 0 0
17 26 1 0 0 0 0
18 21 1 0 0 0 0
18 22 2 0 0 0 0
18 24 1 0 0 0 0
20 22 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
23 24 2 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
25 28 2 0 0 0 0
25 43 1 0 0 0 0
26 27 2 0 0 0 0
26 44 1 0 0 0 0
27 28 1 0 0 0 0
28 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-methoxy-4-[(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] morpholine-4-carboxylate
4.2 InChl
InChI=1S/C22H21NO7/c1-26-15-4-5-16-18(13-15)29-20(21(16)24)12-14-3-6-17(19(11-14)27-2)30-22(25)23-7-9-28-10-8-23/h3-6,11-13H,7-10H2,1-2H3
4.3 InChlKey
NFUIEMPCBAMWRG-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)C(=O)C(=CC3=CC(=C(C=C3)OC(=O)N4CCOCC4)OC)O2
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
