3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 64 0 1 0 0 0 0 0999 V2000
-3.6968 -0.1710 -1.1350 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2177 -1.6542 -0.2310 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7132 -3.1053 -0.2868 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6061 1.4396 -0.4608 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3280 -1.7272 -0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5278 0.3865 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8720 -0.9471 0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5821 -2.9777 0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3574 1.7197 0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3865 -2.1600 0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3224 2.6819 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6757 -2.0032 1.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2581 -3.8378 -1.5521 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9178 -1.2084 0.8888 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4190 2.7146 -0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0790 2.8559 0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9658 3.8580 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8469 -2.0525 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6676 -0.6998 2.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5100 3.4611 -1.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1124 4.0824 1.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0697 -1.2906 -0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7710 0.6353 -1.6288 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5013 -3.7165 0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2765 1.0565 -1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5954 -1.1200 -1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1552 -1.8872 -1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3696 0.1799 -0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9650 0.8170 1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0954 -0.7671 1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6302 -1.5649 1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2313 -3.9864 1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9637 -2.5559 1.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6745 2.1059 1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8306 0.7812 0.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7000 -1.1633 -0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0599 -2.6564 -0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0316 2.2991 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7788 3.6654 -0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9814 -2.9907 1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2058 -1.4866 2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7853 -4.7933 -1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1174 -4.0491 -2.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5489 -3.2429 -2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5806 -0.3268 0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7158 3.1925 0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3281 2.4885 -1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8450 3.4392 -1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4026 3.1841 1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3998 1.8783 0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4601 4.8254 0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3297 -2.4102 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1876 -2.9400 0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0057 -0.1019 2.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5112 -0.0589 1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0518 -1.5320 2.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9477 2.4576 -1.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2872 4.1598 -1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7249 3.4730 -1.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6764 3.1577 1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8063 4.8437 0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7304 4.4216 2.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3399 1.4832 -2.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3702 1.0162 -0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3919 0.0586 -2.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 23 1 0 0 0 0
2 22 2 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 13 1 0 0 0 0
3 24 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
4 25 1 0 0 0 0
5 7 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 7 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 16 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 17 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
17 51 1 0 0 0 0
18 22 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
21 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
23 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3,7,11,15-tetramethylhexadecanoate
4.2 InChl
InChI=1S/C21H42O2/c1-17(2)10-7-11-18(3)12-8-13-19(4)14-9-15-20(5)16-21(22)23-6/h17-20H,7-16H2,1-6H3
4.3 InChlKey
LAWJUFPULQZGLF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)OC
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
