3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 0 0 0 0 0 0999 V2000
-1.9324 -1.2455 -0.2869 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6177 -2.7441 -0.9190 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1128 0.8347 1.6337 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4209 -4.2306 0.9009 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8522 3.4095 1.0167 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7601 3.8713 -0.9354 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1270 -0.2676 -0.3248 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2549 -2.5705 -0.4161 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2848 -3.4141 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8975 -2.1522 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0480 -1.9384 0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7071 -3.3460 0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6417 -0.0172 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2653 -1.4100 0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4039 -1.8956 -0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4031 -4.4699 0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3190 -2.9500 -0.5597 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0529 1.0534 0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9194 -4.2241 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4257 2.3615 0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6032 0.2203 -0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3872 2.5988 -0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9760 1.5282 -1.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1397 -1.4301 -0.7353 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5340 -0.1965 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9340 1.2426 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6202 -1.5263 -0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5833 0.6814 2.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6666 3.9594 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3301 1.9705 -1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9096 1.8530 1.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7492 4.0261 -1.9512 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7018 3.3084 -0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2812 3.1910 1.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6774 3.9186 0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0889 -2.0342 0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6670 -0.9100 -1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7128 -5.4479 0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6486 -5.0287 -0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0704 -0.6041 -1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7282 1.6366 -2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7013 -0.9380 0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9772 -0.8477 -1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7738 -0.7482 0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0832 -0.6620 -0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0643 1.6019 3.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2831 -0.1567 3.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7234 0.4756 3.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3296 4.7810 1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8668 4.3537 -0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8748 3.2049 0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3511 1.5068 -2.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6008 1.2972 2.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3958 3.6535 -2.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7048 3.5797 -1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9239 5.1006 -2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0097 3.8752 -1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2616 3.6665 2.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9665 4.9605 0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 17 1 0 0 0 0
2 24 1 0 0 0 0
3 18 1 0 0 0 0
3 28 1 0 0 0 0
4 12 2 0 0 0 0
5 20 1 0 0 0 0
5 29 1 0 0 0 0
6 22 1 0 0 0 0
6 32 1 0 0 0 0
7 25 1 0 0 0 0
7 27 1 0 0 0 0
8 27 2 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 3 0 0 0
13 14 1 0 0 0 0
13 18 2 0 0 0 0
13 21 1 0 0 0 0
14 36 1 0 0 0 0
15 17 2 0 0 0 0
15 37 1 0 0 0 0
16 19 2 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
19 39 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
23 41 1 0 0 0 0
24 27 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 26 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 30 2 0 0 0 0
26 31 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
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 33 1 0 0 0 0
30 52 1 0 0 0 0
31 34 2 0 0 0 0
31 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
33 35 2 0 0 0 0
33 57 1 0 0 0 0
34 35 1 0 0 0 0
34 58 1 0 0 0 0
35 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl 2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate
4.2 InChl
InChI=1S/C27H24O8/c1-30-21-12-9-18(26(31-2)27(21)32-3)13-23-25(29)20-11-10-19(14-22(20)35-23)33-16-24(28)34-15-17-7-5-4-6-8-17/h4-14H,15-16H2,1-3H3
4.3 InChlKey
SVGAXVGOZVYXPX-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C(C=C1)C=C2C(=O)C3=C(O2)C=C(C=C3)OCC(=O)OCC4=CC=CC=C4)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
