3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 48 0 1 0 0 0 0 0999 V2000
-4.3995 0.1262 -0.1862 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2941 -1.8421 0.2873 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6793 1.5154 0.7440 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1748 0.7661 -0.2042 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0117 0.3568 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2944 -0.4504 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7702 -0.4989 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5717 0.3800 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4853 0.2968 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8890 -0.3514 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1217 0.5486 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7556 -0.5717 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4409 -0.2039 0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0565 0.1882 -0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6724 0.6770 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2931 -0.6567 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6556 -0.5303 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7960 0.4566 -0.2095 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1528 -0.2063 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0076 1.2217 0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9882 0.7455 -1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3204 -1.2868 -0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2844 -0.8891 0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7872 -0.8682 1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7858 -1.3763 -0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6033 0.7837 -1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5083 1.2459 0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4565 1.1635 0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4765 0.6815 -1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8532 -0.7822 1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9832 -1.1908 -0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7132 -1.4510 -0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7531 -0.9509 1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1257 1.0250 -0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0521 1.3553 0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5046 -1.0185 -0.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4501 -0.6681 1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0705 0.5507 -1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1128 1.0485 0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6628 1.4829 0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7168 1.1268 -0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5820 0.0869 0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6838 -0.9147 1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7407 -1.3663 -0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7251 0.9233 -1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2575 -0.5982 1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3022 -1.0186 -0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7311 1.1259 1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0259 0.3142 -0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 16 2 0 0 0 0
3 18 1 0 0 0 0
3 48 1 0 0 0 0
4 19 1 0 0 0 0
4 49 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 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 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 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
17 18 1 0 0 0 0
17 43 1 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
19 46 1 0 0 0 0
19 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,3-dihydroxypropyl dodecanoate
4.2 InChl
InChI=1S/C15H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-13-14(17)12-16/h14,16-17H,2-13H2,1H3
4.3 InChlKey
ARIWANIATODDMH-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCC(=O)OCC(CO)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
