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
-10.5345 0.6521 0.2355 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5131 -1.3755 0.0754 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8476 -0.4974 -0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1199 0.3564 -0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5611 0.3229 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4111 -0.4685 -0.3523 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2536 -0.4741 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0037 0.4041 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6973 -0.3940 -0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5533 0.4882 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8288 -0.3576 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0793 0.5231 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6476 0.4483 -0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3864 -0.2726 -0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5827 -1.5162 0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6356 0.6030 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9397 -0.2002 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9847 1.2413 0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1898 0.6732 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4489 -0.1565 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8638 -1.2448 0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8153 -1.0452 -1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1432 0.8918 0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0666 1.1170 -0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5434 1.0875 -0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5958 0.8631 0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3363 -1.0070 -1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2437 -1.2119 0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2254 -1.0372 -1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0345 0.9767 0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0149 1.1339 -0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6903 -1.0048 -1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6668 -1.0897 0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5329 1.1739 -0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5506 1.1027 0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8408 -0.9557 -1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8397 -1.0586 0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0537 1.2437 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0669 1.1066 0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5035 1.1498 -1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5186 -0.1643 -0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3930 -1.0233 0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4227 -0.8209 -1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4798 -1.0752 1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8386 -2.3134 0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5679 -1.9907 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6499 1.3304 -0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5801 1.1781 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9880 -0.7967 -0.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9263 -0.9166 0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1736 1.9195 1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8774 1.8508 0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1970 0.5836 1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2504 1.3341 -0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1400 1.2828 0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3701 0.1395 0.2705 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 21 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 18 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 17 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 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 20 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
15-methylheptadecanoic acid
4.2 InChl
InChI=1S/C18H36O2/c1-3-17(2)15-13-11-9-7-5-4-6-8-10-12-14-16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20)
4.3 InChlKey
MAFSBQRWNXDTRK-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C)CCCCCCCCCCCCCC(=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
