3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
-1.8656 0.4821 1.5670 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8507 -1.7515 -1.2370 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3484 0.4050 -0.4140 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1078 0.1909 0.3856 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0849 -0.8895 0.7492 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0285 -0.4871 -0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9966 -1.9892 -0.2938 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9284 -2.1636 0.7981 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5148 1.5018 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5778 2.5230 -0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3548 -2.5240 0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0234 -1.0299 -0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4996 1.9866 -1.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4080 2.9360 0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2876 -0.3074 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6162 0.5355 1.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3417 -0.3728 -0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8989 0.9541 0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3378 -0.7379 1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6496 -0.4083 -1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0684 -0.1738 -0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6937 -2.5481 -1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3431 -3.0763 0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3954 -2.2615 1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1033 1.9566 0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1337 1.3274 -0.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0501 3.4071 -0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2877 -3.5888 0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7349 -1.9970 1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0901 -2.4117 -0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3848 -0.2982 1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9751 1.4223 -2.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8846 2.8659 -2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4170 1.5115 -1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2090 2.2326 0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9125 3.8846 0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7860 3.1133 1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0309 0.8257 1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5482 -0.8843 -1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5934 1.6072 1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 31 1 0 0 0 0
2 12 2 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 15 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
furan-3-yl-[(1R,2R,4R)-2-hydroxy-4-methyl-2-(2-methylpropyl)cyclopentyl]methanone
4.2 InChl
InChI=1S/C15H22O3/c1-10(2)7-15(17)8-11(3)6-13(15)14(16)12-4-5-18-9-12/h4-5,9-11,13,17H,6-8H2,1-3H3/t11-,13+,15-/m1/s1
4.3 InChlKey
UKXCRZBNQMXXFP-OSAQELSMSA-N
4.4 Canonical SMILES
C[C@@H]1C[C@H]([C@](C1)(CC(C)C)O)C(=O)C2=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
