3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
-0.9691 -0.3049 -0.1774 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8347 -0.4193 -0.6865 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5959 -3.6879 0.6596 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5325 2.5813 0.2606 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3024 0.4241 -0.0253 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2461 -2.2456 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2772 -0.8878 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8587 -1.3205 0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1467 -2.6039 0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4650 -0.2462 -0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3850 -3.0211 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1786 -1.1646 0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6358 -1.0102 -0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9514 0.0414 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5960 -2.3837 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3887 1.2932 0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1356 2.4574 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2720 -0.0294 -0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4508 2.3782 -0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0190 1.1346 -0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5288 3.7869 0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9625 0.9626 -0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4028 1.2533 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8554 3.0121 0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4520 0.8052 -0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3516 -4.0762 0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7719 -2.0451 0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5192 -2.9576 -0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3809 1.3916 0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7326 -0.9891 -0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0439 3.2769 -0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0428 1.0730 -0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8629 4.0870 -0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2940 4.5611 0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9553 3.7515 1.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6695 1.5655 -1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3789 1.2245 0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2074 2.4917 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8211 4.0849 0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5346 2.8388 -0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 13 1 0 0 0 0
2 22 1 0 0 0 0
3 9 2 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 23 2 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 3 0 0 0
10 13 2 0 0 0 0
10 25 1 0 0 0 0
11 15 2 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 18 2 0 0 0 0
15 28 1 0 0 0 0
16 17 2 0 0 0 0
16 29 1 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
18 20 1 0 0 0 0
18 30 1 0 0 0 0
19 20 2 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
22 23 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[[2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
4.2 InChl
InChI=1S/C19H16O5/c1-12-4-3-5-13(8-12)9-17-19(21)15-7-6-14(10-16(15)24-17)23-11-18(20)22-2/h3-10H,11H2,1-2H3
4.3 InChlKey
AEIKVMNCPCPQJL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC=C1)C=C2C(=O)C3=C(O2)C=C(C=C3)OCC(=O)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
