3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 0 0 0 0 0 0999 V2000
-1.4112 -0.2282 1.0987 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1098 2.4610 -0.7094 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7467 1.2019 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4715 -0.2620 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5196 -1.8591 -0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0639 -0.7312 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1008 -2.2094 -0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7904 2.1513 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1936 1.5665 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4344 -1.8954 -0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9917 -1.6209 -0.8409 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9617 -0.9991 0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0449 -3.2806 0.7338 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8536 0.4741 0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1464 1.4500 1.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4221 1.1392 -0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3333 2.6419 0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6015 1.3306 1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1701 -0.9278 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6238 -0.3953 -1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1731 -2.7326 -0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5579 -1.5268 -1.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0239 3.1935 -0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7483 1.9789 -0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8674 2.0363 -1.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4124 2.5993 0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8923 0.9143 0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3907 1.4677 -1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0240 -1.7351 -1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5926 -2.9477 -0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8313 -0.8417 -1.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4232 -1.2169 1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0164 -1.2387 0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6173 -3.0663 1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2425 -4.2514 0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0498 -3.3759 1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5698 1.3063 1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0437 0.8341 -1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9980 3.6538 0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
7 11 2 3 0 0 0
7 13 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-(furan-3-yl)-2,6-dimethylnon-6-en-4-one
4.2 InChl
InChI=1S/C15H22O2/c1-12(2)9-15(16)10-13(3)5-4-6-14-7-8-17-11-14/h5,7-8,11-12H,4,6,9-10H2,1-3H3
4.3 InChlKey
ILWBIDIEAHLKTC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CC(=O)CC(=CCCC1=COC=C1)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
