3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 0 0 0 0 0 0999 V2000
0.5525 -1.1584 -0.4435 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7150 0.0548 0.6076 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8845 0.2618 -0.9278 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4689 -0.0293 1.3036 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8442 -0.8127 -0.3926 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9287 -1.4767 -0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5687 -0.1511 0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5555 0.8598 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4171 0.1974 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6051 -2.0920 -1.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9309 -2.4249 1.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7535 0.8930 -0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6034 2.2234 0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7431 2.2782 -0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4271 2.9383 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7238 -0.1859 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8860 -1.3756 0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5848 -1.4007 -2.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0813 -2.9993 -1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6512 -2.3434 -1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4306 -1.9703 1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9495 -2.6894 1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3827 -3.3446 0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5082 2.7246 0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6460 2.8592 -0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4122 4.0151 0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9412 -0.8826 -1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9538 -2.4444 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8297 -0.8926 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6773 -1.2257 1.4963 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 2 0 0 0 0
3 12 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 27 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
8 9 2 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 14 2 0 0 0 0
13 15 2 0 0 0 0
13 24 1 0 0 0 0
14 15 1 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2,2-dimethyl-3-oxo-1-benzofuran-7-yl) N-methylcarbamate
4.2 InChl
InChI=1S/C12H13NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6H,1-3H3,(H,13,15)
4.3 InChlKey
WXNZYYXXILQTKX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C(=O)C2=C(O1)C(=CC=C2)OC(=O)NC)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
