3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 44 0 0 0 0 0 0 0999 V2000
-4.6786 0.2598 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6704 0.2530 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7424 1.4102 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7696 1.4077 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6996 -0.9221 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6888 -0.9246 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4138 -0.9683 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4030 -0.9729 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0547 -1.7508 -1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8996 -0.6150 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0417 -1.7572 1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0431 -1.7553 1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8890 -0.6208 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0303 -1.7615 -1.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3214 0.1328 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3115 0.1299 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3811 1.4098 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3721 1.4085 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6839 1.4095 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7110 1.4089 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6835 1.4095 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7114 1.4087 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0750 -2.2343 -1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7784 -2.5570 -1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0662 -1.0990 -2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1591 -0.0071 -0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1506 -0.0129 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5316 -1.5090 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0293 -1.1078 2.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7725 -2.5547 1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0700 -2.2550 1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0631 -2.2378 1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7661 -2.5622 1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0554 -1.1036 2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1490 -0.0134 0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1406 -0.0189 -0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5202 -1.5153 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0185 -1.1121 -2.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7603 -2.5596 -1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0582 -2.2585 -1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2211 1.4102 2.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2537 1.4092 2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2204 1.4102 -2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2544 1.4090 -2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 15 1 0 0 0 0
2 8 1 0 0 0 0
2 16 1 0 0 0 0
3 15 1 0 0 0 0
3 17 1 0 0 0 0
4 16 1 0 0 0 0
4 18 1 0 0 0 0
5 15 2 0 0 0 0
6 16 2 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 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 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
21 22 2 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl [4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] carbonate
4.2 InChl
InChI=1S/C16H22O6/c1-15(2,3)21-13(17)19-11-7-9-12(10-8-11)20-14(18)22-16(4,5)6/h7-10H,1-6H3
4.3 InChlKey
DAHBOTUNPDMTAI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)OC1=CC=C(C=C1)OC(=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
