3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 30 0 0 0 0 0 0 0999 V2000
-3.9805 0.2591 0.4904 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7909 -0.3086 -0.0371 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5124 0.1419 -0.8642 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3724 -0.3034 0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0485 0.1729 -0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5172 1.3375 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7402 -0.9629 -0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3129 1.0568 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5530 -1.1196 0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8711 1.3668 0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0940 -0.9338 -0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6596 0.2311 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7275 -0.9377 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6638 -0.5321 -1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7938 1.1391 -1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0567 -1.3205 0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1834 0.3193 1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0873 2.2280 0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3093 -1.8763 -1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1881 1.5784 0.8791 H 1 0 0 0 0 0 0 0 0 0 0 0
5.3829 1.0467 -0.3165 H 1 0 0 0 0 0 0 0 0 0 0 0
3.8405 1.6534 -0.8628 H 1 0 0 0 0 0 0 0 0 0 0 0
5.6123 -1.1461 0.6324 H 1 0 0 0 0 0 0 0 0 0 0 0
4.4760 -0.7384 1.9365 H 1 0 0 0 0 0 0 0 0 0 0 0
4.2036 -2.1582 0.9015 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.3059 2.2767 0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6479 -1.8510 -0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7571 -0.7363 0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3585 -1.7593 0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7633 -1.2054 -0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 4 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
6 10 1 0 0 0 0
6 18 1 0 0 0 0
7 11 2 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 2 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
M ISO 6 20 2 21 2 22 2 23 2 24 2 25 2
4. 国际命名与标识
4.1 IUPAC Name
2-(4-methoxyphenyl)-N,N-bis(trideuteriomethyl)ethanamine
4.2 InChl
InChI=1S/C11H17NO/c1-12(2)9-8-10-4-6-11(13-3)7-5-10/h4-7H,8-9H2,1-3H3/i1D3,2D3
4.3 InChlKey
BGSZBHCYLIHECZ-WFGJKAKNSA-N
4.4 Canonical SMILES
CN(C)CCC1=CC=C(C=C1)OC
4.5 lsomeric SMILES
[2H]C([2H])([2H])N(CCC1=CC=C(C=C1)OC)C([2H])([2H])[2H]
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
