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
-1.3819 0.5014 -1.5134 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4327 2.2667 -0.1791 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8218 -2.8282 0.0967 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5925 0.1676 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3977 -0.6664 0.3276 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6757 1.4780 0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8979 -0.6344 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9098 2.3040 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1272 0.1982 -0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1924 1.4900 0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2843 -2.0192 -0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8990 0.1212 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6467 0.4355 1.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3388 0.5280 -1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2499 -3.7981 -0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4364 -3.5136 1.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8341 1.1566 1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5262 1.2492 -1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2738 1.5635 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5577 -0.8766 1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8054 2.1177 0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7020 1.2626 1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0126 -1.0166 1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9056 -1.4898 -0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8213 2.6908 -0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9661 3.1801 0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0321 -0.3918 -0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1274 0.4295 -1.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3607 1.2500 1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0478 2.0899 0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2096 -2.6003 -0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1451 -1.8257 -1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1327 1.0189 -1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3172 0.1255 2.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8271 0.2598 -1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6056 -3.2868 -1.8136 H 1 0 0 0 0 0 0 0 0 0 0 0
0.4424 -4.4825 -1.1964 H 1 0 0 0 0 0 0 0 0 0 0 0
2.0919 -4.3932 -0.5408 H 1 0 0 0 0 0 0 0 0 0 0 0
0.1819 -2.8050 2.1249 H 1 0 0 0 0 0 0 0 0 0 0 0
1.2763 -4.1053 1.7129 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.4138 -4.1901 1.1845 H 1 0 0 0 0 0 0 0 0 0 0 0
3.4123 1.3983 2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8651 1.5496 -2.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5835 2.4655 -1.1192 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 6 36 2 37 2 38 2 39 2 40 2 41 2
4. 国际命名与标识
4.1 IUPAC Name
4-[2-[bis(trideuteriomethyl)amino]-1-(1-hydroxycyclohexyl)ethyl]phenol
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/i1D3,2D3
4.3 InChlKey
KYYIDSXMWOZKMP-WFGJKAKNSA-N
4.4 Canonical SMILES
CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])N(CC(C1=CC=C(C=C1)O)C2(CCCCC2)O)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
