3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 47 0 1 0 0 0 0 0999 V2000
3.7695 1.2347 -0.9833 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4380 -0.7814 -0.2140 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4735 1.1346 0.6343 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2534 0.2806 0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5350 -0.5448 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0077 -0.5986 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7775 0.3427 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2713 0.2344 0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0913 -0.4288 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5496 -0.5792 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3304 0.4692 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8666 0.2088 0.0107 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6132 -0.3529 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0976 -0.6530 -0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8542 0.5379 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1291 -0.2711 -0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3890 0.0308 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7368 -0.2640 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2442 0.7882 1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2359 1.0596 -0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5675 -1.3114 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5357 -1.0666 -0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0280 -1.1181 -0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0095 -1.3675 0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7278 1.1178 -0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7777 0.8618 1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3154 0.7147 1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2276 1.0410 -0.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1635 -1.1729 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0712 -0.9848 -0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4648 -1.0776 -0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5969 -1.3732 0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2684 1.2040 -0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3553 1.0288 1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9595 0.7022 0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5936 -0.8968 -1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6636 -1.1025 0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1513 -0.8746 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0392 -1.5884 0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8016 1.3011 -0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8912 1.0633 0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1379 -0.7823 -1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0039 0.3851 -0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2284 -1.0248 0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5778 1.7724 -0.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4794 -1.0042 -0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8342 -0.0985 1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9146 0.6639 -0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 45 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 17 2 0 0 0 0
4 5 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 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 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 17 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-hydroxytetradecanoate
4.2 InChl
InChI=1S/C15H30O3/c1-3-4-5-6-7-8-9-10-11-12-14(16)13-15(17)18-2/h14,16H,3-13H2,1-2H3
4.3 InChlKey
UOZZAMWODZQSOA-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCC(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
