3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
-0.3761 -0.0694 -0.9797 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4030 -0.4175 1.2686 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6767 3.5481 0.0511 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6897 0.2744 -0.0921 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3154 1.6016 -0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6613 -0.8824 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1238 2.2927 0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6262 -0.1464 -0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8312 -1.6807 -1.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3882 -1.1519 1.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6569 0.6754 -0.8874 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8648 -1.0595 0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7281 -2.7488 -1.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2851 -2.2198 1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9261 0.5841 -0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4550 -3.0183 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4166 4.2386 1.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4190 1.6594 -1.9848 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1342 -1.1508 1.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1648 -0.3289 0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2955 0.4253 0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9402 1.4354 -1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5122 2.2764 -0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9438 1.6424 0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4767 2.4783 1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2893 -1.4852 -2.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2626 -0.5415 1.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9213 4.1483 -0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0782 -1.7166 0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8631 -3.3686 -2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8505 -2.4303 2.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7307 1.2253 -0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1538 -3.8494 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8289 5.1703 0.6979 H 1 0 0 0 0 0 0 0 0 0 0 0
2.7722 4.4928 1.9455 H 1 0 0 0 0 0 0 0 0 0 0 0
4.2570 3.6342 1.4545 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.8782 2.5295 -1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8401 1.2076 -2.7973 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3597 2.0106 -2.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3148 -1.8658 1.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9920 0.2225 0.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 8 1 0 0 0 0
2 20 1 0 0 0 0
2 41 1 0 0 0 0
3 7 1 0 0 0 0
3 17 1 0 0 0 0
3 28 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
9 26 1 0 0 0 0
10 14 2 0 0 0 0
10 27 1 0 0 0 0
11 15 1 0 0 0 0
11 18 1 0 0 0 0
12 19 2 0 0 0 0
12 29 1 0 0 0 0
13 16 2 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
15 20 2 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
19 40 1 0 0 0 0
M ISO 3 34 2 35 2 36 2
4. 国际命名与标识
4.1 IUPAC Name
3-methyl-4-[(1R)-1-phenyl-3-(trideuteriomethylamino)propoxy]phenol
4.2 InChl
InChI=1S/C17H21NO2/c1-13-12-15(19)8-9-16(13)20-17(10-11-18-2)14-6-4-3-5-7-14/h3-9,12,17-19H,10-11H2,1-2H3/t17-/m1/s1/i2D3
4.3 InChlKey
PPXQPRLGNSJNJM-NVNSKBCASA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)O)OC(CCNC)C2=CC=CC=C2
4.5 lsomeric SMILES
[2H]C([2H])([2H])NCC[C@H](C1=CC=CC=C1)OC2=C(C=C(C=C2)O)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
