3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 0 0 0 0 0 0999 V2000
-4.8687 -0.9829 1.1596 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5260 0.2085 -0.9191 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8983 0.2021 0.1945 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0571 1.3984 1.8532 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1081 -0.6342 -0.9761 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0521 1.4781 -0.0149 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1922 -0.8664 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6892 -0.1431 0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4765 -1.1550 1.4014 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2539 0.4733 -0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6855 -0.5299 -0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9588 -2.1812 -0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6203 -1.0090 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3752 0.1696 0.9976 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6452 1.1060 0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5258 1.4143 -1.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2212 1.7297 -0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7602 -1.1881 -1.5671 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9933 -0.8698 0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8466 -2.1731 0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7175 1.4313 0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7279 1.8591 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6367 0.2624 -0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1723 -2.1727 1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3188 -1.0239 2.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0373 -0.4027 -1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2855 -1.3027 0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8796 0.4131 0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3353 -2.1182 -2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8919 -2.4157 -1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4411 -3.0216 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9295 -0.3257 1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9679 1.9033 -2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6821 2.4741 -1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0475 -0.2465 -2.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5351 -1.9304 -1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8574 -1.5454 -2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8941 -0.6923 1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5318 -0.0065 0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6086 -1.7632 0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9651 -2.4848 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4842 -3.0628 0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5082 -1.9251 1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6986 2.9472 -0.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4990 1.3799 -1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5917 2.1333 0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
3 13 1 0 0 0 0
3 23 1 0 0 0 0
4 21 2 0 0 0 0
5 23 2 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
6 46 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 14 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 16 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
14 15 2 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
15 21 1 0 0 0 0
16 17 2 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxoethyl]carbamate
4.2 InChl
InChI=1S/C17H23NO5/c1-16(2,3)23-15(20)18-9-13(19)11-6-7-14-12(8-11)10-21-17(4,5)22-14/h6-8H,9-10H2,1-5H3,(H,18,20)
4.3 InChlKey
YIIVONGCNAQATO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(OCC2=C(O1)C=CC(=C2)C(=O)CNC(=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
