3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
2.7431 1.7537 -0.5660 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2549 -2.0410 1.4147 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6559 -2.6041 0.3068 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8119 -0.3269 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7162 0.4280 1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5160 -0.2400 -1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6514 0.1348 0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1179 1.8197 0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8818 1.1955 -1.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8133 -1.7775 0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5637 -0.4910 -0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0637 1.1960 0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8882 -0.0555 -0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1456 -1.6289 -1.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3883 1.6314 0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3004 1.0058 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2695 0.4763 2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6449 -0.1480 1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4614 -0.7998 -1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9755 -0.6700 -2.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2867 2.5271 0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8477 2.2467 1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4241 1.2090 -2.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9942 1.8272 -1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4195 1.7006 1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6092 -0.5322 -1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9447 -1.2636 -2.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3323 -2.2702 -1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9935 -2.3216 -1.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7124 2.4521 1.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3320 1.3439 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2740 -2.9780 1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 10 1 0 0 0 0
2 32 1 0 0 0 0
3 10 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
5 8 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 11 1 0 0 0 0
7 12 2 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
12 25 1 0 0 0 0
13 16 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 16 2 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(2-methylphenyl)oxane-4-carboxylic acid
4.2 InChl
InChI=1S/C13H16O3/c1-10-4-2-3-5-11(10)13(12(14)15)6-8-16-9-7-13/h2-5H,6-9H2,1H3,(H,14,15)
4.3 InChlKey
GJTUCHXNPLAZDW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=CC=C1C2(CCOCC2)C(=O)O
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
