3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 30 0 0 0 0 0 0 0999 V2000
1.3130 0.2987 0.1218 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2480 -1.0250 1.6752 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2049 -2.2833 -0.2759 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9473 -2.3305 -0.5355 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6541 0.3745 -0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0319 -0.1982 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5676 -0.2652 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0131 0.4929 0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1079 0.4120 -0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0644 -0.2392 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2305 -0.1727 0.8007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1180 1.8782 0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2206 0.4140 -0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2742 2.5314 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3255 1.7993 -0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9850 -1.6870 -0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6479 1.4606 -0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4169 0.2228 -1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0262 -1.2852 -0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2783 -0.0099 0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5425 -1.3475 0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7647 -0.0766 1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1616 1.4965 -0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0866 -0.0112 -0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9082 0.2109 -1.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3083 2.4615 0.8929 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.0519 -0.1253 -1.0876 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.3560 3.6101 0.1323 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.2244 2.3087 -0.8514 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.1426 -3.2574 -0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 11 2 0 0 0 0
3 16 1 0 0 0 0
3 30 1 0 0 0 0
4 16 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 9 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 2 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 13 2 0 0 0 0
10 16 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
14 15 2 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
M ISO 4 26 2 27 2 28 2 29 2
4. 国际命名与标识
4.1 IUPAC Name
2-butoxycarbonyl-3,4,5,6-tetradeuteriobenzoic acid
4.2 InChl
InChI=1S/C12H14O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14)/i4D,5D,6D,7D
4.3 InChlKey
YZBOVSFWWNVKRJ-UGWFXTGHSA-N
4.4 Canonical SMILES
CCCCOC(=O)C1=CC=CC=C1C(=O)O
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])C(=O)O)C(=O)OCCCC)[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
