3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 59 0 1 0 0 0 0 0999 V2000
0.5029 3.0095 2.0098 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4525 -1.8644 0.5030 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4491 1.3440 -2.3129 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7445 -1.0766 0.6878 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2852 3.1596 -0.9675 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3313 2.8801 3.3790 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6862 0.9038 0.4701 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3661 1.5188 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5404 1.9725 1.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4816 0.2404 -0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1603 2.5644 0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3947 1.0496 -1.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8233 -1.1098 -0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8047 2.6240 2.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6015 1.6681 -1.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3847 3.1762 0.5606 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8700 0.9980 -1.7487 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0801 2.7042 -0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2942 -2.7744 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5019 -3.0576 -0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1664 -3.7720 1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1403 -3.0277 1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2274 -3.2535 0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5149 -1.6491 0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1109 -3.4832 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2282 -1.7235 -0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5533 -1.7025 -1.5994 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6001 0.4054 -2.7791 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3719 -1.8882 1.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5756 -1.1881 1.7947 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9419 -0.9449 -2.7044 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5104 2.2971 -2.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4312 0.1596 1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8527 2.7723 0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4517 1.5128 1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0652 0.2191 -1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7754 3.9762 1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6139 2.0511 -1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2943 -3.2702 -1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0709 -3.8798 -0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0043 -4.8446 1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5272 -3.6686 2.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8687 -3.4419 -0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1641 -3.7996 0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9480 -4.3706 -0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0311 -1.0506 -1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3118 -1.8616 -0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8693 -2.7410 -1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9037 0.9955 -3.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3805 -1.5464 2.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7595 -0.3113 2.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5167 -1.4040 -3.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6108 2.9166 -2.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4468 1.7494 -1.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 13 1 0 0 0 0
2 23 1 0 0 0 0
3 15 1 0 0 0 0
3 32 1 0 0 0 0
4 24 1 0 0 0 0
4 26 1 0 0 0 0
5 18 1 0 0 0 0
5 32 1 0 0 0 0
6 14 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 33 1 0 0 0 0
8 11 1 0 0 0 0
8 12 2 0 0 0 0
9 14 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 13 1 0 0 0 0
10 17 2 0 0 0 0
11 16 2 0 0 0 0
12 15 1 0 0 0 0
12 36 1 0 0 0 0
13 27 2 0 0 0 0
15 18 2 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 28 1 0 0 0 0
17 38 1 0 0 0 0
19 20 1 0 0 0 0
19 24 2 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 25 2 0 0 0 0
22 29 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 30 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 31 1 0 0 0 0
27 48 1 0 0 0 0
28 31 2 0 0 0 0
28 49 1 0 0 0 0
29 30 2 0 0 0 0
29 50 1 0 0 0 0
30 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
4. 国际命名与标识
4.1 IUPAC Name
8-[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one
4.2 InChl
InChI=1S/C26H22O6/c27-26-13-19(20-12-24-25(31-15-30-24)14-23(20)32-26)18-3-1-2-4-22(18)29-9-7-16-5-6-21-17(11-16)8-10-28-21/h1-6,11-12,14,19H,7-10,13,15H2
4.3 InChlKey
DAENTMHZMOKDOM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COC2=C1C=C(C=C2)CCOC3=CC=CC=C3C4CC(=O)OC5=CC6=C(C=C45)OCO6
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
