3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 0 0 0 0 0 0999 V2000
-1.3528 -0.6084 0.8167 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3551 -0.5351 -0.7860 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4126 2.6693 0.7768 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2189 2.7407 -0.7767 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3324 -1.0174 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4040 -0.9337 0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5653 0.3788 0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5586 0.3550 -0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6267 -1.5308 -1.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1812 -2.1122 0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2089 0.1847 -0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7654 -1.5039 1.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2715 -1.9782 -0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2445 0.2946 0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7048 1.7809 0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5664 1.8158 -0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8310 -2.2410 -1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3382 -2.0526 -2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1905 -0.7371 -2.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6575 -1.7504 1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5570 -2.9650 0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9626 -2.4719 -0.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7074 0.9198 -1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0995 -0.1345 -1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5481 0.7041 0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0133 -2.2626 1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5223 -1.9762 2.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2763 -0.7421 2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6985 -1.5762 -1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6709 -2.8482 -0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0908 -2.3211 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7110 1.0140 1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1468 0.0077 1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5581 0.8254 -0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
3 15 2 0 0 0 0
4 16 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 8 2 0 0 0 0
7 15 1 0 0 0 0
8 16 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,4-bis[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione
4.2 InChl
InChI=1S/C12H18O4/c1-11(2,3)15-9-7(13)8(14)10(9)16-12(4,5)6/h1-6H3
4.3 InChlKey
GFBOYCVDBGFJFT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC1=C(C(=O)C1=O)OC(C)(C)C
4.5 lsomeric SMILES
-
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
