3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
-0.6721 -0.0181 -0.4156 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4300 -0.9159 -2.1979 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2687 2.4346 -1.5528 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6208 -0.5137 -0.3752 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4648 0.3368 0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2320 -0.4340 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3446 -1.3247 -0.8334 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1057 -1.2529 -0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3625 -0.1326 1.9267 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9132 0.2271 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9768 1.7842 0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9627 -0.1724 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2246 -1.5115 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0130 -2.2029 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9002 0.8500 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5977 2.2783 -0.1670 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5117 -1.8689 0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1734 0.4721 0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4761 -0.8622 0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4386 2.8267 0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8492 0.5865 -0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0835 -0.7609 1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9400 -1.4810 -0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6806 -2.3670 -0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4120 0.1255 2.4051 H 1 0 0 0 0 0 0 0 0 0 0 0
4.5146 -1.2147 2.0165 H 1 0 0 0 0 0 0 0 0 0 0 0
5.1410 0.3475 2.5329 H 1 0 0 0 0 0 0 0 0 0 0 0
6.5816 0.8572 0.5805 H 1 0 0 0 0 0 0 0 0 0 0 0
6.0070 0.5453 -1.0624 H 1 0 0 0 0 0 0 0 0 0 0 0
6.2818 -0.8031 0.0521 H 1 0 0 0 0 0 0 0 0 0 0 0
4.7200 2.4694 0.7754 H 1 0 0 0 0 0 0 0 0 0 0 0
3.8406 2.0809 -0.6987 H 1 0 0 0 0 0 0 0 0 0 0 0
3.0466 1.9823 0.8915 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.8269 -3.2634 0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4831 2.8977 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7617 -2.9016 0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9535 1.2197 0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1996 0.0280 -2.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4752 -1.1254 1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4812 2.3678 0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6136 2.6775 1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3203 3.9006 0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0992 3.3795 -1.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 7 1 0 0 0 0
2 38 1 0 0 0 0
3 16 1 0 0 0 0
3 43 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
8 14 2 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
16 20 1 0 0 0 0
16 35 1 0 0 0 0
17 19 2 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
M ISO 8 25 2 26 2 27 2 28 2 29 2 30 2 31 2 32 2
M ISO 1 33 2
4. 国际命名与标识
4.1 IUPAC Name
2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-1-[7-(1-hydroxyethyl)-1-benzofuran-2-yl]ethanol
4.2 InChl
InChI=1S/C16H23NO3/c1-10(18)12-7-5-6-11-8-14(20-15(11)12)13(19)9-17-16(2,3)4/h5-8,10,13,17-19H,9H2,1-4H3/i2D3,3D3,4D3
4.3 InChlKey
GTYMTYBCXVOBBB-WVZRYRIDSA-N
4.4 Canonical SMILES
CC(C1=CC=CC2=C1OC(=C2)C(CNC(C)(C)C)O)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])NCC(C1=CC2=C(O1)C(=CC=C2)C(C)O)O
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
