3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 55 0 1 0 0 0 0 0999 V2000
4.3907 2.0517 -1.2232 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8377 1.9594 0.9816 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8423 -1.8635 -0.4053 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7845 -0.4130 -0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5637 -2.3332 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3100 0.6426 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2582 -2.1324 -0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3628 2.0712 -0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0159 -2.5650 0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8141 3.1187 0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0846 -2.0462 0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3220 -2.4720 -0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3778 2.8971 0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3123 2.7979 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5239 -2.8571 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0927 2.5024 0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8576 -2.7584 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1246 2.4066 -0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0623 -3.1125 0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5149 2.1058 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9786 -2.5096 -1.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1166 -0.3805 -1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7733 -0.1270 -1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6704 -3.3997 0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4849 -1.8177 1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9299 0.5936 0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2888 0.4103 0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3092 -2.7112 -1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1265 -1.0865 -0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4025 2.3268 -0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8094 2.1241 -1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0448 -1.9544 1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1548 -3.6014 0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4707 3.1639 1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8759 4.1022 0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9942 -1.7564 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0218 -1.4499 1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1933 -3.0959 0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4556 -1.4459 -0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2865 -3.1200 -1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1139 3.7303 1.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3384 1.9989 1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2977 3.7351 -0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5828 2.0035 -0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3915 -3.8820 0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5560 -2.2052 1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3895 3.2879 1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0788 1.5621 0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8359 -3.4227 -1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9848 -1.7380 -0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1592 3.3559 -1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8374 1.6081 -1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1383 -2.4413 1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9840 -3.0250 -0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9886 -4.1398 0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3058 1.8713 -0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 56 1 0 0 0 0
2 20 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 21 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 12 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 15 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 18 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 19 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 20 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
10-methylheptadecanoic acid
4.2 InChl
InChI=1S/C18H36O2/c1-3-4-5-8-11-14-17(2)15-12-9-6-7-10-13-16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20)
4.3 InChlKey
OQCDKBAXFALNLD-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCC(C)CCCCCCCCC(=O)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
