3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 52 0 1 0 0 0 0 0999 V2000
-8.9730 -1.8099 0.4039 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4252 -0.0676 -0.9535 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0491 1.8614 0.3084 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6153 2.0445 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7499 0.6397 -0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5955 1.0694 0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1511 0.3741 0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8057 1.3225 -0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8339 0.3720 0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8379 3.1553 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8255 -0.8599 -0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2268 0.6056 -0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2127 -1.1429 0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3045 -0.2984 0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7036 -0.1685 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8336 -2.3893 -0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7209 -1.1380 0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2276 -2.6551 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1048 -0.9151 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9895 1.7076 1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6209 1.9555 -1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2699 3.0618 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8202 0.7795 -1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1381 -0.2553 -0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5795 1.1798 1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8902 0.0368 0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8002 1.2368 0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0844 0.2491 1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1013 2.3598 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7916 1.1927 -1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8650 0.5187 1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5318 -0.6670 0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0036 3.3292 -0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3007 4.0204 0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8107 3.1296 0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1825 -1.7339 -0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9071 -0.7233 -1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5174 1.6526 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1919 0.4402 -1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8636 -0.2771 0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1359 -1.2788 1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3677 -0.0978 1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9792 -1.3418 0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0527 0.8631 -0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6427 -0.3331 -1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1979 -3.2611 -0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8928 -2.2657 -1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7663 -0.9997 1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4201 -2.1686 0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8974 -1.8146 -0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6522 -3.5508 -0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2008 -2.8135 1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8826 -1.6910 0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 53 1 0 0 0 0
2 19 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 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 16 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 19 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
10-methylhexadecanoic acid
4.2 InChl
InChI=1S/C17H34O2/c1-3-4-5-10-13-16(2)14-11-8-6-7-9-12-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)
4.3 InChlKey
ITFOCFQAVPXNEV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCC(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
