3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
-2.8367 1.3117 1.1423 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6208 2.4214 -1.4384 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3791 -0.7211 0.0522 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7376 1.1820 -0.7352 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3478 0.6205 -0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4976 1.4258 0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0231 -0.5781 -1.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2279 -0.4101 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5492 1.3320 0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8202 0.7797 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6446 0.1898 1.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3094 -1.1088 -0.9906 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5748 -0.6025 0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9479 -1.3261 -2.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8943 0.4674 1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4477 -0.9292 0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4630 -1.7230 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0753 -2.3312 1.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3601 0.5466 -1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4921 1.8240 0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0123 2.2232 1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2913 2.2686 0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1603 0.4632 2.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6594 -0.1950 1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5998 -2.0405 -1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2625 -0.7168 -2.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4968 -2.2350 -2.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8207 -1.6460 -1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7856 0.7607 1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5186 2.7715 -1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5962 -1.7748 -1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0401 -2.6739 0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4530 -1.6140 0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0240 -2.5169 1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6880 -3.0499 0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2522 -2.4594 2.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 4 1 0 0 0 0
2 30 1 0 0 0 0
3 16 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 9 2 0 0 0 0
6 11 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 12 2 0 0 0 0
7 14 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 22 1 0 0 0 0
11 16 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 18 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S)-5-(3,5-dimethyl-1-benzofuran-6-yl)-5-hydroxypentan-2-one
4.2 InChl
InChI=1S/C15H18O3/c1-9-6-13-10(2)8-18-15(13)7-12(9)14(17)5-4-11(3)16/h6-8,14,17H,4-5H2,1-3H3/t14-/m0/s1
4.3 InChlKey
ZBUBJXXTGLTVJY-AWEZNQCLSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1[C@H](CCC(=O)C)O)OC=C2C
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
