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
0.5586 -1.1019 -0.6614 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5417 -0.1093 1.0792 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9007 0.3385 -0.9156 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3699 -0.0972 1.3196 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8311 -0.7735 -0.3506 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8860 -1.4513 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7182 -0.1453 -0.0690 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6185 0.8524 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4328 0.2409 -0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5079 -2.4130 -1.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7008 -2.1767 1.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6575 2.2088 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7501 0.9453 -0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4706 2.9396 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7256 2.3116 -0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6859 -0.1777 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8294 -1.3912 0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3298 0.0277 -0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8923 -3.3126 -1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5165 -2.7158 -0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5619 -1.9505 -2.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0171 -3.0262 1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2471 -1.5164 1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6499 -2.5515 1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5838 2.6996 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2090 -0.8096 0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4740 4.0056 0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6345 2.9027 -0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9805 -0.7778 -1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9179 -2.4409 0.2003 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.7825 -0.8863 0.3160 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.5602 -1.3202 1.5473 H 1 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
M ISO 3 30 2 31 2 32 2
4. 国际命名与标识
4.1 IUPAC Name
(3-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl) N-(trideuteriomethyl)carbamate
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)/i3D3
4.3 InChlKey
RHSUJRQZTQNSLL-HPRDVNIFSA-N
4.4 Canonical SMILES
CC1(C(C2=C(O1)C(=CC=C2)OC(=O)NC)O)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])NC(=O)OC1=CC=CC2=C1OC(C2O)(C)C
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
