3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 1 0 0 0 0 0999 V2000
-4.5890 0.9491 -0.4394 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5368 1.8958 -0.2708 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7784 0.4755 -0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0643 -0.7257 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5603 -0.6786 0.1584 C 1 0 0 0 0 0 0 0 0 0 0 0
-1.2194 -0.5896 -0.0587 C 1 0 0 0 0 0 0 0 0 0 0 0
-2.7052 -0.5393 -0.1760 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8030 -0.0530 1.1489 C 1 0 0 0 0 0 0 0 0 0 0 0
0.9277 -1.2594 -0.9407 C 1 0 0 0 0 0 0 0 0 0 0 0
5.2946 0.3079 -0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3528 1.8049 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5868 -0.0086 1.0404 C 1 0 0 0 0 0 0 0 0 0 0 0
-0.4622 -1.2151 -1.0492 C 1 0 0 0 0 0 0 0 0 0 0 0
-3.4430 -1.2569 0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2386 0.8930 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5273 0.5077 -1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4253 -1.6581 -0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3384 -0.7970 1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9989 -1.0335 -1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2819 0.3994 2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5072 -1.7473 -1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6062 0.2855 0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6232 -0.6242 -0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8202 1.1330 -0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4842 1.7942 1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3082 2.0411 0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9539 2.6291 -0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1589 0.4821 1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9387 -1.6719 -1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3224 -0.7256 1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0616 -2.2757 1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5173 -1.3258 0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9098 1.8729 -0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 33 1 0 0 0 0
2 15 2 0 0 0 0
3 4 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 16 1 0 0 0 0
4 5 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
6 12 2 0 0 0 0
6 13 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 19 1 0 0 0 0
8 12 1 0 0 0 0
8 20 1 0 0 0 0
9 13 2 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
M ISO 6 5 13 6 13 8 13 9 13 12 13 13 13
4. 国际命名与标识
4.1 IUPAC Name
2-[4-(2-methylpropyl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]propanoic acid
4.2 InChl
InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/i4+1,5+1,6+1,7+1,11+1,12+1
4.3 InChlKey
HEFNNWSXXWATRW-HNHUTNRMSA-N
4.4 Canonical SMILES
CC(C)CC1=CC=C(C=C1)C(C)C(=O)O
4.5 lsomeric SMILES
CC(C)C[13C]1=[13CH][13CH]=[13C]([13CH]=[13CH]1)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
