3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 61 0 1 0 0 0 0 0999 V2000
6.7170 -2.6307 0.0176 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7372 -1.9309 0.8970 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8095 0.9595 0.2515 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2044 -0.2041 -0.0477 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3593 1.4431 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0965 0.8692 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6810 0.3171 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7636 2.1678 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5815 0.4944 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2617 1.8794 0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8116 -0.3948 0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8249 0.9336 -0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9643 0.2617 1.6057 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3079 0.5687 -0.5566 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1346 0.3778 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0615 -1.2672 -1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3692 -0.5193 0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5626 -0.3558 0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8940 -0.0208 -1.8446 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5112 -1.5919 -0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6346 0.3419 0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8842 -1.6987 0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0453 0.2337 -0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1178 -0.7009 0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2990 1.9462 -0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1037 2.1942 0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1528 1.3646 -1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2821 1.6434 0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6562 -0.1998 1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4327 -0.4139 -0.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4834 2.9239 0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6113 2.6362 -0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6866 0.9956 -1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6010 1.2895 0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8017 2.8330 0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4527 1.4920 1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8364 -1.1533 -0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7033 -0.9227 1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2302 0.0172 -0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7176 1.4286 -1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9949 -0.0552 1.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3565 -0.6458 1.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6691 0.9236 2.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8548 1.5016 -0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2328 0.9147 -0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1019 1.1401 0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1055 -1.7935 -1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8395 -2.0317 -1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1295 -0.8206 -2.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2732 -1.0214 1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2297 0.1113 1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6404 -0.5174 0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3470 -0.9129 -2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9457 -0.2930 -1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8460 0.7099 -2.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5037 -1.1499 -1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4520 -2.1406 -0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7043 -2.3284 -0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7904 0.8619 -0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5188 -0.2729 0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5686 1.0955 1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2873 -3.5100 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 62 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 23 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 16 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 7 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 15 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 18 1 0 0 0 0
14 19 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 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
17 50 1 0 0 0 0
18 22 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
20 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,7,11,15-tetramethylhexadecanoic acid
4.2 InChl
InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)
4.3 InChlKey
RLCKHJSFHOZMDR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=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
