3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
-1.4918 0.6592 -1.5256 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4920 1.3548 0.2417 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0390 -3.0281 0.0250 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7971 0.3562 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7973 -0.6980 0.3176 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6463 1.6486 0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2353 -0.1804 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6886 2.7014 0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2716 0.8780 -0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1071 2.1486 0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8753 -2.0122 -0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6227 -0.1473 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3412 -0.0263 1.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2043 0.2366 -0.9106 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5369 -3.6934 1.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3541 -4.0083 -1.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6415 0.4784 1.4685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5045 0.7416 -0.9293 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2231 0.8625 0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0249 1.7281 -1.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0558 -0.9254 1.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7407 1.4298 1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6669 2.1146 0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3888 -1.0137 -0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4467 -0.5433 0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5917 3.5642 0.9446 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.5019 3.0757 -0.7382 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.2776 0.4715 -0.3001 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.2005 1.1173 -1.5252 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.8223 2.9061 0.0299 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.3448 1.9332 1.4187 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.8920 -2.4192 -0.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6346 -1.7954 -1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1203 1.3156 -1.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9018 -0.3210 2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7065 0.1144 -1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7134 -2.9903 2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1612 -4.4428 1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4811 -4.2001 0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8498 -3.5250 -1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5409 -4.5236 -1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0541 -4.7608 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1963 0.5702 2.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8997 1.0102 -1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1102 0.8656 -1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4557 2.5486 -1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0401 2.1004 -0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 34 1 0 0 0 0
2 19 1 0 0 0 0
2 20 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 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 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 35 1 0 0 0 0
14 18 2 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 19 2 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
M ISO 6 26 2 27 2 28 2 29 2 30 2 31 2
4. 国际命名与标识
4.1 IUPAC Name
3,3,4,4,5,5-hexadeuterio-1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol
4.2 InChl
InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3/i4D2,5D2,6D2
4.3 InChlKey
PNVNVHUZROJLTJ-KETLRHEYSA-N
4.4 Canonical SMILES
CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O
4.5 lsomeric SMILES
[2H]C1(CC(CC(C1([2H])[2H])([2H])[2H])(C(CN(C)C)C2=CC=C(C=C2)OC)O)[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
