3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
-0.3989 -2.4567 -0.4578 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0674 1.0044 0.4017 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3560 0.6049 -1.6895 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1221 -0.1112 -0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9564 0.6311 0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4045 -1.5405 0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4296 0.6824 -0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1490 0.9567 -0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3014 -1.9782 0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9919 1.0774 -1.8435 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7611 0.9990 1.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0131 -3.6120 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1603 1.6798 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0566 -3.3710 0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1600 1.7517 -1.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1463 1.6503 0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7585 1.6927 2.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9511 2.0184 1.6271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7074 -4.8318 -0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0815 2.1746 0.9915 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6037 0.9781 -2.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2315 -0.3015 -1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0487 -1.4271 1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6522 0.9283 -2.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1531 0.7481 2.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5769 -4.1052 1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9069 2.2299 -2.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0972 1.9371 -0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6077 1.9770 3.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7273 2.5580 2.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3111 -5.7091 0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7708 -4.7448 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6135 -5.0053 -1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5671 2.8664 1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4748 1.3438 1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9292 2.7034 0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7202 2.0663 -2.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4454 0.4868 -1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5967 0.6192 -3.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 12 1 0 0 0 0
2 7 1 0 0 0 0
2 13 1 0 0 0 0
3 8 1 0 0 0 0
3 21 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 22 1 0 0 0 0
5 8 1 0 0 0 0
5 11 2 0 0 0 0
6 9 2 0 0 0 0
7 10 2 0 0 0 0
8 16 2 0 0 0 0
9 14 1 0 0 0 0
9 23 1 0 0 0 0
10 15 1 0 0 0 0
10 24 1 0 0 0 0
11 17 1 0 0 0 0
11 25 1 0 0 0 0
12 14 2 0 0 0 0
12 19 1 0 0 0 0
13 15 2 0 0 0 0
13 20 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
16 18 1 0 0 0 0
16 28 1 0 0 0 0
17 18 2 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2-methoxyphenyl)-(5-methylfuran-2-yl)methyl]-5-methylfuran
4.2 InChl
InChI=1S/C18H18O3/c1-12-8-10-16(20-12)18(17-11-9-13(2)21-17)14-6-4-5-7-15(14)19-3/h4-11,18H,1-3H3
4.3 InChlKey
WRILRSGXIRVTFB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(O1)C(C2=CC=CC=C2OC)C3=CC=C(O3)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
