3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 50 0 1 0 0 0 0 0999 V2000
-4.4322 -1.2262 -1.0233 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0480 0.7952 -0.0226 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0417 -1.1250 0.7658 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9545 0.5041 -0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6805 -0.3373 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2055 -0.3671 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6052 0.4950 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4800 0.4768 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9123 -0.2906 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7320 -0.3978 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1611 0.5819 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0046 0.4514 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4733 -0.2104 -0.0164 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2896 -0.3729 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7175 0.6551 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5579 0.4802 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7977 -0.3802 0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9855 -0.0256 0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3255 0.2935 0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9526 1.2643 0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9695 1.0346 -1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6984 -0.9111 0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6603 -1.0673 -0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2177 -1.1143 -0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1757 -0.9136 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6320 1.0450 -1.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5606 1.2517 0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5019 1.0421 -1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4751 1.2080 0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9261 -1.0822 -0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9219 -0.7887 1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7502 -1.1143 -0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7024 -0.9792 0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1167 1.0919 -1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1532 1.3589 0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9697 1.1778 0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0357 1.0294 -0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5167 -0.7128 0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2355 -0.9826 0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3493 -1.0710 -0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6238 1.5891 0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8325 0.8796 -1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6515 1.0535 -0.8004 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4917 1.2020 0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7470 -0.9389 1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6938 0.2477 0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9083 -1.0965 -0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2374 -1.7634 -0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0816 1.0393 0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3439 0.1361 1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5530 -0.6362 -0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 48 1 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
3 18 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
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 18 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
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-hydroxypentadecanoate
4.2 InChl
InChI=1S/C16H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19-2/h15,17H,3-14H2,1-2H3
4.3 InChlKey
CYLYTGDXNHUARG-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCC(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
