3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
3.7523 0.2279 -0.5963 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3355 -2.2236 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0263 -0.9005 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5120 0.2080 0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7458 0.1059 1.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2014 -0.7828 -0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1731 1.4344 0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1552 -2.7034 -1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1934 -3.3170 0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3484 1.5520 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8842 0.4266 0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8624 0.4434 -0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0558 2.8627 -0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0397 1.6115 -0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9243 -0.3909 0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2068 1.4458 -0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5729 -2.1901 0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8732 -0.8368 2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7384 0.8638 2.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6204 -1.6319 -1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7805 2.3015 1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6773 -2.9081 -1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7380 -3.6260 -1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7958 -1.9496 -1.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5124 -3.0073 1.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6228 -4.2466 0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0920 -3.5421 0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7761 0.5226 -1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9581 3.4157 0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6387 3.4691 -0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1274 2.7267 -0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4161 2.4931 -0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2234 -1.3827 0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7567 2.0680 -1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 3 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
2 17 1 0 0 0 0
3 4 2 0 0 0 0
3 6 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
5 11 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 12 2 0 0 0 0
6 20 1 0 0 0 0
7 10 2 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 2 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 16 2 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(5-methyl-2-propan-2-ylphenyl)methyl]furan
4.2 InChl
InChI=1S/C15H18O/c1-11(2)15-5-4-12(3)8-14(15)9-13-6-7-16-10-13/h4-8,10-11H,9H2,1-3H3
4.3 InChlKey
LCIRMHKXBHDOLU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)C(C)C)CC2=COC=C2
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
