3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 1 0 0 0 0 0999 V2000
0.5921 -1.1227 0.4787 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6018 0.0242 0.7557 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8167 0.3503 0.9593 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4794 -0.0763 -1.2281 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8010 -0.7388 0.5599 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8661 -1.4856 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6994 -0.1876 -0.3191 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6135 0.8190 -0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4604 0.2225 0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5319 -2.5172 0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5452 -2.1326 -1.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6449 2.1733 -0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6956 0.9431 0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4838 2.9206 -0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6789 2.3092 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6937 -0.1567 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8737 -1.3447 -0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2416 -0.1515 -1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6558 -2.1270 1.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9037 -3.4104 0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5094 -2.8250 0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0182 -1.4352 -2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4565 -2.4662 -2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8814 -2.9953 -1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5464 2.6491 -0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3489 -0.5860 0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4808 3.9859 -0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5686 2.9126 0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8655 -0.7410 1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7996 -0.8161 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9624 -2.3882 0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6846 -1.2933 -1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 7 1 0 0 0 0
2 26 1 0 0 0 0
3 13 1 0 0 0 0
3 16 1 0 0 0 0
4 16 2 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
5 29 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 18 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 14 2 0 0 0 0
12 25 1 0 0 0 0
13 15 2 0 0 0 0
14 15 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate
4.2 InChl
InChI=1S/C12H15NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6,10,14H,1-3H3,(H,13,15)
4.3 InChlKey
RHSUJRQZTQNSLL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C(C2=C(O1)C(=CC=C2)OC(=O)NC)O)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
