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
-1.5773 0.3361 -1.4684 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4443 1.1558 -0.5534 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0696 -3.1386 0.5105 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8104 0.1769 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7522 -0.7854 0.4766 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2227 -0.3923 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6713 1.5560 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3131 0.5837 -0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7675 2.5266 0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1590 1.9429 0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9074 -2.2212 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6507 -0.2612 0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4680 0.0512 1.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0594 -0.1156 -1.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7526 0.5314 1.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3439 0.3645 -1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0557 -4.4651 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1906 0.6881 -0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2575 1.4663 0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8908 -0.8490 1.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3753 -0.6446 1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3817 -1.3022 -0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7137 2.0257 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7096 1.4546 1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2982 0.1659 -0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2772 0.7098 -1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6386 2.7713 -0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6709 3.4666 0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3425 1.8385 1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9154 2.6348 -0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8985 -2.6125 0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8193 -2.2339 -1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9006 -0.4569 -1.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0684 -3.1941 1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1364 -0.0665 2.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4712 -0.4203 -1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3576 0.7633 1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6860 0.4694 -2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6883 -5.1317 0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1314 -4.4432 -1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0455 -4.8956 0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8273 2.2797 1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2194 1.8238 0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4645 0.5760 1.1806 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 18 1 0 0 0 0
2 19 1 0 0 0 0
3 11 1 0 0 0 0
3 17 1 0 0 0 0
3 34 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 15 1 0 0 0 0
13 35 1 0 0 0 0
14 16 2 0 0 0 0
14 36 1 0 0 0 0
15 18 2 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-ol
4.2 InChl
InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3
4.3 InChlKey
MKAFOJAJJMUXLW-UHFFFAOYSA-N
4.4 Canonical SMILES
CNCC(C1=CC=C(C=C1)OC)C2(CCCCC2)O
4.5 lsomeric SMILES
-
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
