3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-2.1350 -0.6926 0.1406 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0576 1.0494 0.2343 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9574 -2.0331 -0.3509 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2991 -0.0316 -0.3089 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6991 0.1250 -1.7793 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1522 1.0757 0.7026 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7433 0.5607 0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8409 1.3901 -0.6272 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6304 0.9743 0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5908 -0.7409 0.3121 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6772 1.4705 0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8104 -0.4001 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2320 1.9901 -0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8049 0.4889 0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5206 -0.8133 0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9308 1.5407 0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2121 -2.2167 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2288 -1.3286 0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2317 0.3900 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7392 0.1695 -0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0574 -0.5041 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8300 -0.8642 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2043 -0.9090 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0146 1.5578 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7560 -2.4972 0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9705 0.2339 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4046 1.4846 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2835 -1.4699 -0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1365 1.9760 1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7404 0.3398 1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9055 0.4683 -1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2249 2.0920 -1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4405 -0.4731 1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8527 2.5385 0.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6635 2.2738 -1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1854 2.8986 0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1809 2.5910 0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3593 -1.5061 0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3876 -2.5211 -0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8546 -2.8429 0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0480 -2.3927 0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7120 -1.0994 0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3227 0.5510 0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2712 -0.7718 -1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2641 -1.7897 -0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5323 -2.1892 1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0718 -1.9731 -0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5495 -3.5689 0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5630 2.5407 0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0121 2.3823 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8830 -1.8888 0.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7400 -1.7559 -1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 13 1 0 0 0 0
2 20 1 0 0 0 0
3 23 1 0 0 0 0
3 28 1 0 0 0 0
4 26 1 0 0 0 0
4 28 1 0 0 0 0
5 20 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 11 2 0 0 0 0
7 15 1 0 0 0 0
8 13 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
9 16 1 0 0 0 0
10 17 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
12 18 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 2 0 0 0 0
14 19 1 0 0 0 0
15 18 2 0 0 0 0
15 38 1 0 0 0 0
16 37 1 0 0 0 0
17 25 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
19 22 2 0 0 0 0
19 24 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 23 1 0 0 0 0
22 45 1 0 0 0 0
23 26 2 0 0 0 0
24 27 2 0 0 0 0
24 49 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 27 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propyl (2R)-2-methylbutanoate
4.2 InChl
InChI=1S/C23H24O5/c1-3-15(2)23(24)25-10-4-5-16-6-8-19-18(11-16)13-21(28-19)17-7-9-20-22(12-17)27-14-26-20/h6-9,11-13,15H,3-5,10,14H2,1-2H3/t15-/m1/s1
4.3 InChlKey
MBOVWBBJDJPNSN-OAHLLOKOSA-N
4.4 Canonical SMILES
CC[C@@H](C)C(=O)OCCCC1=CC2=C(C=C1)OC(=C2)C3=CC4=C(C=C3)OCO4
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
