3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 58 0 1 0 0 0 0 0999 V2000
-3.5753 -2.8263 -1.6418 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5838 -2.8559 0.4063 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8938 0.8076 0.1906 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8231 2.8566 -0.4478 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8508 1.4045 -0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4964 2.3866 -1.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4774 1.7706 -0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1558 0.4139 -0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4897 1.8148 0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2418 -0.2568 0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8115 0.4701 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4732 -0.5976 -0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2235 1.7783 1.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6060 4.1911 0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5253 -0.5158 0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5718 -1.3395 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8113 -1.9007 0.1494 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0957 -0.5265 1.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7301 -1.6906 -0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4997 -2.8041 1.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5371 -2.5802 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4698 -0.1031 0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5170 3.0572 -1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2692 2.2993 -1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6513 0.6827 -1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7243 1.6420 -1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0303 3.2270 -1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2999 2.4958 0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8888 0.8702 0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8680 -0.2700 -1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5754 1.3082 -1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8631 1.6447 1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4276 2.2431 0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8412 -1.1665 0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5493 0.4172 1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4432 0.6435 -1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8859 0.0128 -0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1595 -1.2214 -1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8852 0.3263 -1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9365 1.3469 2.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3389 2.0238 1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6468 2.7115 0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5608 4.5910 0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1661 4.9365 -0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9476 4.0786 1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9102 -0.6364 1.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4717 -0.0671 1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1541 -2.2779 0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4793 -1.7776 -0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4373 0.4643 1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9394 -1.0367 1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3265 -0.3952 2.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1964 -0.7888 -1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3811 -2.3044 -1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5015 -2.2594 -0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4550 -2.3742 1.4888 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.6994 -3.7926 0.7418 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.8785 -2.9509 2.0608 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.7518 -3.2550 -1.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 59 1 0 0 0 0
2 21 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 22 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 14 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 7 1 0 0 0 0
6 26 1 0 0 0 0
6 27 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 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 15 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 16 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 17 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 48 1 0 0 0 0
17 20 1 0 0 0 0
17 21 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
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
M ISO 3 56 2 57 2 58 2
4. 国际命名与标识
4.1 IUPAC Name
6,10,14-trimethyl-2-(trideuteriomethyl)pentadecanoic acid
4.2 InChl
InChI=1S/C19H38O2/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(20)21/h15-18H,6-14H2,1-5H3,(H,20,21)/i5D3
4.3 InChlKey
PAHGJZDQXIOYTH-VPYROQPTSA-N
4.4 Canonical SMILES
CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(CCCC(C)CCCC(C)CCCC(C)C)C(=O)O
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
