3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 0 0 0 0 0 0999 V2000
-4.3459 -3.1844 0.8827 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8254 -3.0570 -0.8624 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0744 3.3452 1.1890 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9390 4.3701 -0.5986 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7688 2.6901 0.0310 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5003 2.2567 0.3125 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4647 -3.2437 -0.5288 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5628 -2.0477 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6336 -1.1361 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0513 -3.2926 0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7092 0.2770 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2365 -1.9586 -0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6890 -1.8751 0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4629 -3.1263 -0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3070 -4.4702 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8474 1.1381 0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9909 -4.3584 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6453 0.7916 -0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9213 2.5139 0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8574 3.0285 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7194 2.1674 -1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5228 -1.8349 -0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9276 -0.9493 -0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0074 -2.1040 -0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4179 0.3479 -0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2982 -1.1666 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2787 1.4279 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6493 1.2106 0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1590 -0.0866 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1474 2.7390 2.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9231 4.8141 -1.5308 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3571 2.8253 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8864 1.9481 0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8595 -0.9953 -0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7009 -1.6362 1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7234 -5.4221 0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1428 0.6869 1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3717 -5.2514 -0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3229 0.1363 -1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4697 2.4956 -1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3618 -1.1824 -1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1933 -1.3683 0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3516 0.4884 -0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7176 -2.1684 -0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2109 -0.3305 0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5420 3.5437 2.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4579 2.0671 1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6595 2.2453 2.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8479 5.9053 -1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9373 4.5817 -1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7253 4.4332 -2.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1269 3.8937 -0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8160 2.3323 0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0227 2.4941 -1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0793 1.3369 1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2900 1.4968 -0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4148 2.8960 0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 14 1 0 0 0 0
2 22 1 0 0 0 0
3 19 1 0 0 0 0
3 30 1 0 0 0 0
4 20 1 0 0 0 0
4 31 1 0 0 0 0
5 27 1 0 0 0 0
5 32 1 0 0 0 0
6 28 1 0 0 0 0
6 33 1 0 0 0 0
7 24 2 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 15 1 0 0 0 0
11 16 2 0 0 0 0
11 18 1 0 0 0 0
12 14 2 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
14 17 1 0 0 0 0
15 17 2 0 0 0 0
15 36 1 0 0 0 0
16 19 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
18 21 2 0 0 0 0
18 39 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 40 1 0 0 0 0
22 24 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
25 27 1 0 0 0 0
25 43 1 0 0 0 0
26 29 2 0 0 0 0
26 44 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 45 1 0 0 0 0
30 46 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(3,4-dimethoxyphenyl)-2-[[3-(3,4-dimethoxyphenyl)-1-benzofuran-5-yl]oxy]ethanone
4.2 InChl
InChI=1S/C26H24O7/c1-28-23-8-5-16(11-25(23)30-3)20-14-33-22-10-7-18(13-19(20)22)32-15-21(27)17-6-9-24(29-2)26(12-17)31-4/h5-14H,15H2,1-4H3
4.3 InChlKey
GJVQIPVIQIKSQE-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2=COC3=C2C=C(C=C3)OCC(=O)C4=CC(=C(C=C4)OC)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
