3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 0 0 0 0 0 0999 V2000
-2.4542 0.6074 2.0251 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0533 2.5461 -1.3590 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7684 1.1316 -0.3809 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4450 -1.2400 2.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9170 -0.2779 -2.6164 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4938 -2.7231 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8563 -2.0841 -0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9102 -0.8843 0.6218 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6187 -1.7330 -0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8664 0.5589 1.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5658 -1.5583 0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9594 1.4552 0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0121 -1.0217 0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4052 -2.0336 -1.7461 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2533 -1.4760 -1.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1163 -0.0340 0.8501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7418 0.2121 -0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3522 -0.4946 -1.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8912 2.2032 0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0334 1.6812 -0.9873 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3627 2.8588 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4513 -0.1142 2.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2672 2.4204 -0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3770 -3.5130 -0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4316 -3.2612 0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -1.4600 1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3521 -0.8833 -0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5544 0.5578 2.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8806 0.9776 1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1392 -1.6267 1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0018 -1.1666 -2.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4949 -2.0081 -1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1125 -2.9325 -2.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9792 -1.9841 -2.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5356 2.2679 1.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6771 1.3353 -1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5384 3.5444 -0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3788 -0.1755 2.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6719 0.4201 3.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1081 -1.1204 2.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1153 3.1084 -0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7453 2.4354 -1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6022 2.7833 0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 22 1 0 0 0 0
2 20 1 0 0 0 0
2 21 1 0 0 0 0
3 17 1 0 0 0 0
3 23 1 0 0 0 0
4 13 2 0 0 0 0
5 18 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 11 2 3 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 13 1 0 0 0 0
9 15 2 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
12 19 1 0 0 0 0
12 20 2 0 0 0 0
13 16 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 18 1 0 0 0 0
15 34 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
19 21 2 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[5-(furan-3-yl)-2-methylpent-2-enyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
4.2 InChl
InChI=1S/C18H20O5/c1-12(5-4-6-13-7-8-23-11-13)9-14-10-15(19)17(21-2)18(22-3)16(14)20/h5,7-8,10-11H,4,6,9H2,1-3H3
4.3 InChlKey
AROFVSZVAKNDAP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCCC1=COC=C1)CC2=CC(=O)C(=C(C2=O)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
