3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 41 0 1 0 0 0 0 0999 V2000
2.9601 1.6663 -1.1763 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1001 -1.8023 0.1011 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6127 0.4400 -0.0627 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0551 0.9658 0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1404 0.1493 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3549 0.6994 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5400 0.3713 0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4463 1.4597 0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6307 -0.4240 -0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8633 1.1832 0.1644 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0075 -0.1567 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3065 -0.2822 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0937 -0.9788 -0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4679 -0.6913 0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8049 -0.4696 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4864 -2.1301 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0763 0.7346 1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2835 2.0341 0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1468 0.4075 -1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8915 -0.9171 -0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3852 0.9668 -1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5498 -0.3776 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5330 0.0967 1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7810 1.4405 0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4007 1.2000 1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2403 2.5341 0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6408 -0.1535 -1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4006 -1.4945 -0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5529 1.7867 0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2439 0.9111 0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9898 -0.4020 1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0001 -0.7395 1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8476 -0.8254 -0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1049 -0.7518 -1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8744 -2.0479 -0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7313 0.3647 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2289 -1.2903 -0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5004 -0.9365 1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8841 1.5656 -1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5841 -3.2183 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0618 -1.6947 0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8646 -1.7798 -1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 39 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 15 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-hydroxydodecanoate
4.2 InChl
InChI=1S/C13H26O3/c1-3-4-5-6-7-8-9-10-12(14)11-13(15)16-2/h12,14H,3-11H2,1-2H3
4.3 InChlKey
OZXCINYANGIBDB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCC(CC(=O)OC)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
