3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 45 0 1 0 0 0 0 0999 V2000
-4.7765 2.1323 0.3043 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1710 1.7334 1.8993 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0665 -1.7007 -0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9187 -0.5145 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6777 -1.7345 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3332 -0.5210 -0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1055 -2.9768 -0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2049 0.6335 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5150 -3.0380 0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6265 0.6830 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3889 -1.8981 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9968 -1.0588 0.7732 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8336 0.0270 0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3820 1.3674 -0.7470 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7235 0.0473 -0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4536 1.7938 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8559 1.3645 0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1296 2.0547 -2.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5971 1.6053 0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9625 -1.6655 -1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5952 -2.6321 -0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4161 0.4209 -0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9859 -0.5286 1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7764 -1.7327 1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1392 -0.8216 -0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8231 -1.4713 -0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2713 -0.4684 -1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1712 -3.0015 -1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4427 -3.8771 0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6987 1.5819 -0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2634 0.5666 1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4439 -3.0781 1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9903 -3.9738 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5732 0.8206 -1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1138 -0.2852 -0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5297 -1.7887 -1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4560 1.2900 -0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8401 -1.1603 1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9572 -0.7881 -1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0980 2.8099 -0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0573 2.1881 -2.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5582 1.4854 -2.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5723 3.0567 -2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1518 2.4523 1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9975 0.6123 0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 17 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 16 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 2 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 38 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
14 37 1 0 0 0 0
15 39 1 0 0 0 0
16 19 2 0 0 0 0
16 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-4-[(1E)-dodeca-1,11-dienyl]-2-methyl-2H-furan-5-one
4.2 InChl
InChI=1S/C17H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14-15(2)19-17(16)18/h3,12-15H,1,4-11H2,2H3/b13-12+/t15-/m0/s1
4.3 InChlKey
OOSLHKAKZTXLFK-LHNRBYRGSA-N
4.4 Canonical SMILES
C[C@H]1C=C(C(=O)O1)/C=C/CCCCCCCCC=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
