3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 0 0 0 0 0 0999 V2000
2.2919 -0.0160 0.1619 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7107 -0.4921 -1.3038 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1262 -3.0606 -0.7484 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8853 -1.0777 1.9974 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6195 1.3076 -0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4717 2.3237 -0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9999 1.9647 -0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5544 0.8020 1.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6143 1.3853 0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1152 1.6609 -0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1693 0.7371 1.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7430 0.6263 -0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1372 0.9734 -0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0495 1.2287 0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7446 1.8808 0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1727 1.7349 1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1446 -0.8224 -0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5841 -0.3077 0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2330 0.6884 -1.6001 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8288 0.5197 0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7112 0.3286 -1.7204 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7759 -0.3700 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2933 -1.3385 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4675 -1.9097 -1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7559 -1.1344 0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7206 -2.0821 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2361 -2.7043 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6925 -2.8466 0.8584 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5659 0.7482 0.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5099 0.5674 -1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5127 2.8827 -1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6044 3.0597 0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0558 2.5291 -1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1332 2.6922 0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8736 -0.1990 1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5731 1.4126 2.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3567 2.4287 0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5835 1.4003 1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8066 0.7044 -1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5028 1.1321 -1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4893 2.6132 1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2665 2.7023 1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9198 -1.2834 0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0030 -0.3382 -1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3501 0.9047 -2.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2782 0.7604 -1.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6560 0.8072 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5334 0.3426 -2.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0690 -0.7879 0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5557 -2.0294 -1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2854 -1.4732 -0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1081 -2.7962 -0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8731 -3.5188 0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1556 -3.4735 1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3347 -3.4921 0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3308 -2.1591 1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 24 1 0 0 0 0
3 27 1 0 0 0 0
4 25 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 10 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 13 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 12 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 15 2 3 0 0 0
10 19 1 0 0 0 0
11 16 1 0 0 0 0
11 18 2 0 0 0 0
12 17 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 20 1 0 0 0 0
13 21 2 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
17 23 1 0 0 0 0
17 24 2 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 22 2 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
22 25 1 0 0 0 0
23 27 2 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
25 26 1 0 0 0 0
26 28 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-[5-[4-[3-(furan-3-yl)propyl]furan-2-yl]-4-methylpent-4-enyl]furan-2-yl]propan-1-one
4.2 InChl
InChI=1S/C24H28O4/c1-3-23(25)24-14-21(17-28-24)8-4-6-18(2)12-22-13-20(16-27-22)9-5-7-19-10-11-26-15-19/h10-17H,3-9H2,1-2H3
4.3 InChlKey
LXIGHQROWFEFGN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(=O)C1=CC(=CO1)CCCC(=CC2=CC(=CO2)CCCC3=COC=C3)C
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
