3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
-1.4231 0.4225 -1.5367 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4121 2.2917 -0.1684 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8379 -2.8298 0.0923 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5978 0.1487 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3979 -0.6772 0.3237 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9063 -0.6340 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6466 1.4920 0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1378 0.1950 -0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8830 2.3146 0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1686 1.5202 0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2730 -2.0282 -0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8933 0.1199 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6363 0.4380 1.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3328 0.5319 -1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2750 -3.7950 -0.9169 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4547 -3.5198 1.3245 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8187 1.1679 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5151 1.2618 -1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2581 1.5799 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5569 -0.8871 1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9956 -0.9699 1.0935 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.9385 -1.5200 -0.5892 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.7791 2.1181 0.3636 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.6446 1.3220 1.6852 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.0423 -0.3774 -0.0774 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.1662 0.3811 -1.3947 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.9130 3.2178 0.8544 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.8200 2.6574 -0.8056 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.3093 1.3264 1.5103 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.0275 2.1144 0.1082 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.1967 -2.6130 -0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1301 -1.8324 -1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1780 0.9335 -1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3071 0.1242 2.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8192 0.2669 -1.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6294 -3.2798 -1.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4730 -4.4846 -1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1203 -4.3848 -0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1934 -2.8142 2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2979 -4.1063 1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3904 -4.2020 1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3932 1.4125 2.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8531 1.5675 -2.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5635 2.4929 -1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 33 1 0 0 0 0
2 19 1 0 0 0 0
2 44 1 0 0 0 0
3 11 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 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
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 17 1 0 0 0 0
13 34 1 0 0 0 0
14 18 2 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 19 2 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
M ISO 8 21 2 22 2 23 2 24 2 25 2 26 2 27 2 28 2
M ISO 2 29 2 30 2
4. 国际命名与标识
4.1 IUPAC Name
2,2,3,3,4,4,5,5,6,6-decadeuterio-1-[2-(dimethylamino)-1-(4-hydroxyphenyl)ethyl]cyclohexan-1-ol
4.2 InChl
InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3/i3D2,4D2,5D2,10D2,11D2
4.3 InChlKey
KYYIDSXMWOZKMP-SZWCYPPOSA-N
4.4 Canonical SMILES
CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O
4.5 lsomeric SMILES
[2H]C1(C(C(C(C(C1([2H])[2H])([2H])[2H])(C(CN(C)C)C2=CC=C(C=C2)O)O)([2H])[2H])([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
