3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 0 0 0 0 0 0999 V2000
-8.3510 2.0970 0.4739 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0282 -0.2069 0.7521 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7193 -0.8297 0.0531 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2177 0.2646 -1.5079 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7790 -4.2770 -0.7539 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1885 1.7114 -2.3550 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6620 0.6915 2.3004 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3086 2.2670 0.1163 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7416 1.1635 -0.0031 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2329 1.3222 1.3677 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4306 1.9810 -0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7498 1.1880 1.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9378 1.8144 -0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6009 -1.2119 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6624 -0.3908 0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6291 0.3969 -0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7932 -2.5612 -0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9084 -0.9850 0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4264 -1.9744 -0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5162 -3.1337 -0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0394 -3.1509 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1245 -2.3304 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4539 1.0504 0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7487 -2.0270 -0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6850 -0.8976 -0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2343 -0.6365 0.9338 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9952 -0.1217 -1.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8806 0.9464 -1.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1199 0.4316 1.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4430 1.2230 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3619 2.8468 -2.6028 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8936 0.0442 2.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9392 3.2947 1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9347 2.3273 1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7758 0.5988 2.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1020 1.7281 -2.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1458 3.0205 -0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0651 0.1660 1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1268 1.4274 2.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4539 2.5130 -1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2532 0.7991 -1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1800 -4.2009 -0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1268 -2.7486 0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0928 1.3702 1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6820 1.6617 -0.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4222 1.2575 1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2237 -2.9660 -0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9850 -1.2502 1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5602 -0.3342 -2.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4002 3.5445 -1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3285 2.5357 -2.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7373 3.3555 -3.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6720 0.3280 1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2035 0.3633 3.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7648 -1.0428 2.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3011 4.2469 0.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8531 3.3685 1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4232 3.1275 1.9989 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 16 1 0 0 0 0
2 18 1 0 0 0 0
3 14 1 0 0 0 0
3 19 1 0 0 0 0
4 16 2 0 0 0 0
5 20 2 0 0 0 0
6 28 1 0 0 0 0
6 31 1 0 0 0 0
7 29 1 0 0 0 0
7 32 1 0 0 0 0
8 30 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 16 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 13 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
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 17 2 0 0 0 0
15 18 2 0 0 0 0
15 23 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
19 24 2 3 0 0 0
21 22 2 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 25 1 0 0 0 0
24 47 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 29 1 0 0 0 0
26 48 1 0 0 0 0
27 28 2 0 0 0 0
27 49 1 0 0 0 0
28 30 1 0 0 0 0
29 30 2 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] morpholine-4-carboxylate
4.2 InChl
InChI=1S/C24H25NO8/c1-14-17(33-24(27)25-7-9-31-10-8-25)6-5-16-21(26)18(32-22(14)16)11-15-12-19(28-2)23(30-4)20(13-15)29-3/h5-6,11-13H,7-10H2,1-4H3
4.3 InChlKey
OUAFKWBYAUJXIJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC2=C1OC(=CC3=CC(=C(C(=C3)OC)OC)OC)C2=O)OC(=O)N4CCOCC4
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
