3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 40 0 0 0 0 0 0 0999 V2000
0.8126 -0.1418 1.1276 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8741 1.4980 -1.4246 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0764 1.0457 0.4325 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3321 -0.5379 -0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8227 -0.1957 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4351 0.7264 1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7787 -1.3226 1.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5868 -1.4338 -1.4496 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0540 1.0535 1.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1866 0.7304 -0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0335 -0.1679 0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5639 -1.3658 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7462 1.0213 0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9893 1.0128 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8071 -1.3741 -0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5197 -0.1849 -0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8151 -2.6479 0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7510 2.2843 -0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2539 -1.1316 -0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5080 0.2799 -1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6657 0.2324 1.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0058 1.6602 0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1545 -2.2097 1.1821 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.7287 -0.7113 1.9343 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.8179 -1.6594 0.9308 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.0506 -2.3856 -1.3656 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.6545 -1.6541 -1.5638 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.2575 -0.9463 -2.3742 H 1 0 0 0 0 0 0 0 0 0 0 0
0.2595 1.5782 0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2926 1.7171 1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4365 2.2999 -1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3764 1.9661 0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2339 -2.2985 -0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4861 -0.2055 -1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5593 -2.8179 1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8955 -2.6229 -0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4045 -3.5084 -0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3583 2.8501 -1.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6766 2.9020 0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8159 2.0953 -0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 10 1 0 0 0 0
2 31 1 0 0 0 0
3 10 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 9 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
13 14 2 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
15 16 2 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
M ISO 6 23 2 24 2 25 2 26 2 27 2 28 2
4. 国际命名与标识
4.1 IUPAC Name
5-(2,5-dimethylphenoxy)-2,2-bis(trideuteriomethyl)pentanoic acid
4.2 InChl
InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)/i3D3,4D3
4.3 InChlKey
HEMJJKBWTPKOJG-LIJFRPJRSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(CCCOC1=C(C=CC(=C1)C)C)(C(=O)O)C([2H])([2H])[2H]
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
