3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 1 0 0 0 0 0999 V2000
0.3769 -2.2413 2.0138 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8072 1.6837 0.8107 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9977 0.5957 -1.4530 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1631 -0.2507 -0.5541 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2722 0.7066 -0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8384 -0.7500 0.7713 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6819 -1.7551 0.7073 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8536 1.8761 0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5688 1.2107 -1.9033 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5091 0.0123 0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5684 -1.1254 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1238 0.0011 0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1652 -1.6709 -1.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2758 0.5823 0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3174 -1.0899 -1.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8727 0.0368 -0.9263 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1358 2.1779 1.9680 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4097 -1.0293 -1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6741 -1.2938 1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5680 0.0358 1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9852 -2.6227 0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8591 2.2558 0.1467 H 1 0 0 0 0 0 0 0 0 0 0 0
3.5526 2.7132 0.2885 H 1 0 0 0 0 0 0 0 0 0 0 0
2.8637 1.6372 1.4789 H 1 0 0 0 0 0 0 0 0 0 0 0
4.3871 1.9398 -1.9014 H 1 0 0 0 0 0 0 0 0 0 0 0
2.6920 1.6999 -2.3440 H 1 0 0 0 0 0 0 0 0 0 0 0
3.8612 0.3888 -2.5674 H 1 0 0 0 0 0 0 0 0 0 0 0
4.4385 -0.1794 1.1706 H 1 0 0 0 0 0 0 0 0 0 0 0
4.7195 -0.9360 -0.4139 H 1 0 0 0 0 0 0 0 0 0 0 0
5.3948 0.6462 -0.0380 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.6340 0.3771 1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7435 -2.5478 -1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4431 -2.7616 1.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7721 -1.5249 -2.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2680 0.0857 -2.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6914 3.0570 2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1209 2.5168 1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1553 1.4514 2.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 33 1 0 0 0 0
2 14 1 0 0 0 0
2 17 1 0 0 0 0
3 16 1 0 0 0 0
3 35 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 11 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 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 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
13 15 2 0 0 0 0
13 32 1 0 0 0 0
14 16 2 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
M ISO 8 22 2 23 2 24 2 25 2 26 2 27 2 28 2 29 2
M ISO 1 30 2
4. 国际命名与标识
4.1 IUPAC Name
4-[2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-1-hydroxyethyl]-2-methoxyphenol
4.2 InChl
InChI=1S/C13H21NO3/c1-13(2,3)14-8-11(16)9-5-6-10(15)12(7-9)17-4/h5-7,11,14-16H,8H2,1-4H3/i1D3,2D3,3D3
4.3 InChlKey
WVGNWNYBARIPKQ-GQALSZNTSA-N
4.4 Canonical SMILES
CC(C)(C)NCC(C1=CC(=C(C=C1)O)OC)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])NCC(C1=CC(=C(C=C1)O)OC)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
