3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 0 0 0 0 0 0999 V2000
-1.4488 -1.9802 -0.0796 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9269 -1.0368 0.0369 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3743 2.0542 -0.0571 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1141 2.4348 -0.0085 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5107 -0.3143 -0.1811 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2993 -0.5503 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9043 0.2026 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9326 -0.7108 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0896 -1.8857 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6726 -0.2513 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3659 -0.6084 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5913 -1.3098 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7995 -2.9590 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1600 -2.6386 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0607 1.6287 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0902 -0.5714 1.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0431 -0.5458 -1.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3059 0.3375 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4813 -0.4724 1.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4341 -0.4468 -1.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1534 -0.4102 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8034 0.4326 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6029 3.4680 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4923 0.4554 1.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4887 0.4967 -1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8844 0.5436 1.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8807 0.5848 -1.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0943 3.7266 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5786 0.6082 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1834 -0.2818 1.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9510 0.7939 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4573 -3.9868 -0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8912 -3.4440 -0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5804 -0.6184 2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4975 -0.5726 -2.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9243 0.8328 0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9293 0.8634 -0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9773 -0.4485 2.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9521 -0.3982 -2.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1319 3.9184 -0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1672 3.8996 0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9622 0.4029 2.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9560 0.4765 -2.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4279 0.5612 2.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4216 0.6344 -2.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3060 4.7993 -0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5461 3.2821 -0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5808 3.2633 0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6625 0.6764 0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9056 0.6036 1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2554 -0.2037 0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0337 -1.2108 1.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 12 1 0 0 0 0
2 18 1 0 0 0 0
3 15 1 0 0 0 0
3 23 1 0 0 0 0
4 15 2 0 0 0 0
5 21 1 0 0 0 0
5 30 1 0 0 0 0
6 7 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 8 2 0 0 0 0
7 15 1 0 0 0 0
8 11 1 0 0 0 0
9 13 1 0 0 0 0
10 12 2 0 0 0 0
10 31 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
13 14 2 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
16 19 1 0 0 0 0
16 34 1 0 0 0 0
17 20 2 0 0 0 0
17 35 1 0 0 0 0
18 22 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 21 2 0 0 0 0
19 38 1 0 0 0 0
20 21 1 0 0 0 0
20 39 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 28 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 26 1 0 0 0 0
24 42 1 0 0 0 0
25 27 2 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 29 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-(4-methoxyphenyl)-5-phenylmethoxy-1-benzofuran-3-carboxylate
4.2 InChl
InChI=1S/C25H22O5/c1-3-28-25(26)23-21-15-20(29-16-17-7-5-4-6-8-17)13-14-22(21)30-24(23)18-9-11-19(27-2)12-10-18/h4-15H,3,16H2,1-2H3
4.3 InChlKey
MIGWKHYCUUPPGJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(OC2=C1C=C(C=C2)OCC3=CC=CC=C3)C4=CC=C(C=C4)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
