3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 43 0 0 0 0 0 0 0999 V2000
2.0510 0.1832 0.7464 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1420 0.8411 0.2336 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3830 1.7705 -0.9305 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6445 -2.1712 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5508 0.6044 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0241 -0.8496 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0369 0.4856 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3971 -0.7420 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3165 -2.6571 1.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3788 -3.2635 -0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7758 -2.2016 -1.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2216 -0.7208 -0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2488 1.0712 1.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8188 1.6329 -1.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7091 0.2705 0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3037 1.6057 0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0693 1.4982 0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8257 1.0141 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0638 1.6285 -0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9860 -1.5913 -0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6825 -3.6857 1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1740 -2.0487 1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5968 -2.6472 2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1256 -4.2314 -0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1589 -3.4296 0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8372 -3.0404 -1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1280 -3.2245 -1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4073 -1.8026 -2.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6514 -1.6151 -0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1183 -1.4983 0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8144 -1.1005 -1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2980 -0.5785 -0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9122 2.0640 1.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0528 0.3770 1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3352 1.1301 1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3111 1.3461 -2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4723 2.6372 -1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8907 1.7114 -1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7776 2.5721 0.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6208 2.3771 1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9892 1.3769 -1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8736 2.6941 -0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0748 1.3967 -0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
3 18 2 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 8 1 0 0 0 0
6 15 2 0 0 0 0
7 8 2 0 0 0 0
7 16 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
16 17 2 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2,4-ditert-butylphenyl) methyl carbonate
4.2 InChl
InChI=1S/C16H24O3/c1-15(2,3)11-8-9-13(19-14(17)18-7)12(10-11)16(4,5)6/h8-10H,1-7H3
4.3 InChlKey
MRZZXDUZVJNFQL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC(=C(C=C1)OC(=O)OC)C(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
