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
3.8163 -3.2353 -0.0544 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4484 1.2653 1.0323 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2840 3.3538 0.5472 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8290 -0.5036 -0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2730 -0.9290 0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8559 -1.6620 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2491 0.2201 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5854 -1.2455 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6970 -0.2147 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5623 -2.3996 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6680 0.9462 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0304 -2.0568 -0.2105 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1348 0.5568 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5365 -0.9130 0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1054 1.7008 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9994 0.2617 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1101 0.6746 -1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6117 1.9008 -1.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8278 2.2795 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5630 0.3347 0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7396 -0.1472 -1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3687 -1.2678 1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5312 -1.7796 -0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9300 -2.0043 1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1344 -2.5080 -0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1385 0.5727 -1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0040 1.0629 0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6668 -0.9286 -1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8446 -0.3821 0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8078 -0.5878 1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9492 -1.0414 -0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2703 -3.2666 -0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4697 -2.7328 1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4200 1.7660 0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5353 1.3341 -1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0978 -1.8049 -1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2783 0.1864 1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3840 -0.2703 -0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5224 -1.0783 1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0171 2.0706 -1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1359 1.3663 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9104 2.5335 0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4637 -3.9102 -0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8364 0.1026 -2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8243 2.5111 -2.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 43 1 0 0 0 0
2 16 1 0 0 0 0
2 19 1 0 0 0 0
3 19 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 2 3 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(2S)-2-hydroxydodecylidene]furan-2-one
4.2 InChl
InChI=1S/C16H26O3/c1-2-3-4-5-6-7-8-9-10-14(17)13-15-11-12-16(18)19-15/h11-14,17H,2-10H2,1H3/t14-/m0/s1
4.3 InChlKey
VJDIGWNVZZOUOH-AWEZNQCLSA-N
4.4 Canonical SMILES
CCCCCCCCCC[C@@H](C=C1C=CC(=O)O1)O
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
