3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 1 0 0 0 0 0999 V2000
1.4392 -0.3541 0.7582 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2693 -0.7412 -0.8161 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3714 2.6005 1.4514 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6237 2.4133 -1.0951 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5143 -0.7506 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5768 0.4303 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5361 1.9479 0.1842 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2195 -1.1332 0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5446 0.3283 -0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7733 1.7218 -0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2559 0.5054 -0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4478 -1.6722 0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9073 -1.4874 -1.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9869 -2.3345 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4652 -1.5128 1.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1663 0.0384 0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2893 2.4601 -0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4675 1.1748 0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2115 0.2404 -1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7002 1.0728 -1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9051 -2.5487 1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8496 -1.1597 1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2865 -2.0179 0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3582 -0.8263 -2.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6921 -1.9616 -1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2154 -2.2716 -1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3035 -3.1602 -0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4897 -2.0788 -1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7398 -2.6947 0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0792 -0.6502 2.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1333 -2.0341 2.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6256 -2.1837 1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5441 0.4596 -0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0314 -0.2912 1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7074 0.8506 1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1534 3.5231 1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 7 1 0 0 0 0
3 36 1 0 0 0 0
4 10 2 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 9 2 0 0 0 0
7 10 1 0 0 0 0
7 17 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxy-2,3-bis[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one
4.2 InChl
InChI=1S/C12H20O4/c1-11(2,3)15-9-7(13)8(14)10(9)16-12(4,5)6/h7,13H,1-6H3
4.3 InChlKey
BLYKNWIJVHOPRO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC1=C(C(=O)C1O)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
