3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 0 0 0 0 0 0999 V2000
7.9799 2.0194 -0.4514 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9358 -0.7518 -0.2553 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5014 -0.3342 -0.1066 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1386 1.3621 0.2555 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6086 -1.7351 2.0037 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1387 2.7699 0.5925 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3213 -3.3055 -0.7377 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4266 0.9872 0.1159 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7986 2.3300 0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5553 0.0840 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8636 2.9099 -0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5916 0.7607 -1.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0856 0.6023 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7119 -0.9929 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8183 0.0535 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6054 -1.1776 -0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5278 -1.6924 -0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0487 -2.0207 -0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9218 -2.1888 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4326 -2.4601 -0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9566 -1.6655 0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6294 -2.0869 0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9272 -1.1113 -1.5418 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2652 1.3271 0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6001 -1.5329 -1.6247 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0791 -0.8222 -0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6485 1.5277 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5462 0.4638 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3494 3.8828 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8735 -2.2460 3.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2655 5.0434 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1937 2.2249 1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9246 2.9868 0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2318 -0.8583 -0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9859 -0.1370 0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4675 3.0921 -1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2243 3.8641 0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2056 0.9194 -2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4868 0.1358 -1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5560 -3.5168 -0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0755 -2.4750 1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4274 -0.7326 -2.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5435 2.1123 0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7667 -1.6415 -0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0852 -1.4752 -2.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6177 0.6434 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6680 4.1623 0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7708 3.6616 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5450 -2.2299 3.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5812 -3.2902 2.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0207 -1.6052 3.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9616 4.7733 -0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8723 5.3108 0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6914 5.9204 -0.4584 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 16 1 0 0 0 0
3 15 1 0 0 0 0
3 17 1 0 0 0 0
4 13 2 0 0 0 0
5 21 1 0 0 0 0
5 30 1 0 0 0 0
6 27 1 0 0 0 0
6 29 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 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
14 15 2 0 0 0 0
14 19 1 0 0 0 0
14 26 1 0 0 0 0
15 24 1 0 0 0 0
16 21 2 0 0 0 0
16 23 1 0 0 0 0
17 19 1 0 0 0 0
17 20 2 3 0 0 0
18 20 1 0 0 0 0
18 22 2 0 0 0 0
18 25 1 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
22 41 1 0 0 0 0
23 25 2 0 0 0 0
23 42 1 0 0 0 0
24 27 2 0 0 0 0
24 43 1 0 0 0 0
25 45 1 0 0 0 0
26 28 2 0 0 0 0
26 44 1 0 0 0 0
27 28 1 0 0 0 0
28 46 1 0 0 0 0
29 31 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
31 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-[(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxyphenyl] morpholine-4-carboxylate
4.2 InChl
InChI=1S/C23H23NO7/c1-3-29-16-5-6-17-19(14-16)30-21(22(17)25)13-15-4-7-18(20(12-15)27-2)31-23(26)24-8-10-28-11-9-24/h4-7,12-14H,3,8-11H2,1-2H3
4.3 InChlKey
FXODEKGCWFABGU-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=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
