3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 50 0 0 0 0 0 0 0999 V2000
-11.1441 -0.2758 -0.0033 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9011 -0.6470 0.0169 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8771 1.4205 0.0083 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0495 -0.4741 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3003 0.4085 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2582 0.3228 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5742 -0.4399 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5088 -0.5595 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8611 0.3885 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7837 0.2870 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1739 -0.3989 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0353 -0.5915 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4184 0.4919 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3090 0.2545 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7310 -0.3016 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5592 -0.6232 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9915 0.5529 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8277 0.1982 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1841 -0.0132 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0714 -1.1102 -0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0660 -1.1461 0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2798 1.0572 0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3030 1.0608 -0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2725 0.9692 0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2821 0.9848 -0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5613 -1.1367 -0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5887 -1.0506 0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4892 -1.2238 0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5056 -1.1965 -0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8454 1.1170 0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8564 0.9723 -0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7954 0.9074 0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7890 0.9680 -0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1671 -1.0203 0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2261 -1.0844 -0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0137 -1.2268 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0397 -1.2585 0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3918 1.1409 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3990 1.1495 -0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3210 0.9088 0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3145 0.9102 -0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7353 -0.9986 -0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7774 -0.9347 0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5544 -1.2759 0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5742 -1.2422 -0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0369 1.2369 0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0068 1.1409 -0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9186 0.3105 -0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9490 -0.7943 0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2873 0.5918 0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3227 0.6019 -0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 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
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
16 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 15-hydroxypentadecanoate
4.2 InChl
InChI=1S/C16H32O3/c1-19-16(18)14-12-10-8-6-4-2-3-5-7-9-11-13-15-17/h17H,2-15H2,1H3
4.3 InChlKey
WQCYAHKAJFZVCO-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)CCCCCCCCCCCCCCO
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
