3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 41 0 1 0 0 0 0 0999 V2000
0.1157 -1.2883 0.0192 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7798 2.5680 1.0342 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2930 -2.0449 -1.8087 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5662 2.0993 0.7618 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6162 1.5626 -1.4464 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2125 -1.7342 0.5492 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3613 -0.2193 0.8141 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5128 -2.4310 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0505 -1.9632 -0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7554 0.6224 -0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6734 -2.3489 1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9630 2.0937 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2214 -1.4126 -0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3597 2.9717 -1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3662 -0.6659 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3015 0.7116 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5229 -1.3690 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3933 1.3859 0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6145 -0.6948 0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5498 0.6826 0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1075 1.4739 -0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9166 -2.1809 1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4341 0.1781 1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1114 -0.0728 1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2906 -3.4929 -0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8333 -2.0342 -0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8400 -3.0382 -0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3165 -1.6127 -1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9825 0.5638 -1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6954 0.2536 -0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3789 -2.7216 2.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5118 -2.9558 0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0308 -1.3209 1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2820 2.5938 -1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5339 3.9920 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5568 2.9834 -1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5854 -2.4427 -0.0063 H 1 0 0 0 0 0 0 0 0 0 0 0
3.3597 2.4597 0.7363 H 1 0 0 0 0 0 0 0 0 0 0 0
5.5150 -1.2422 0.9606 H 1 0 0 0 0 0 0 0 0 0 0 0
5.4002 1.2077 1.3325 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.2326 2.6156 0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 12 2 0 0 0 0
3 13 2 0 0 0 0
4 21 1 0 0 0 0
4 41 1 0 0 0 0
5 21 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 22 1 0 0 0 0
7 10 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
16 21 1 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
18 20 1 0 0 0 0
18 38 1 0 0 0 0
19 20 2 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
M ISO 4 37 2 38 2 39 2 40 2
4. 国际命名与标识
4.1 IUPAC Name
2,3,4,5-tetradeuterio-6-(2-ethyl-5-oxohexoxy)carbonylbenzoic acid
4.2 InChl
InChI=1S/C16H20O5/c1-3-12(9-8-11(2)17)10-21-16(20)14-7-5-4-6-13(14)15(18)19/h4-7,12H,3,8-10H2,1-2H3,(H,18,19)/i4D,5D,6D,7D
4.3 InChlKey
HCWNFKHKKHNSSL-UGWFXTGHSA-N
4.4 Canonical SMILES
CCC(CCC(=O)C)COC(=O)C1=CC=CC=C1C(=O)O
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])C(=O)O)C(=O)OCC(CC)CCC(=O)C)[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
