3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
-2.6148 0.2704 1.3032 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3352 3.8980 -0.8625 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1401 1.1150 -0.0466 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4390 0.6702 -0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2514 -0.3263 0.0555 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6001 1.6361 1.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4906 2.3002 -0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9174 -0.0087 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4786 0.6289 2.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5387 -0.7161 -0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7697 2.7697 -0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2333 -1.3360 -2.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3599 -1.6816 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3800 -0.4725 1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3998 -0.5477 -1.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3363 -1.4872 1.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3560 -1.5626 -1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8242 -2.0323 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8466 -3.1173 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1819 0.2551 -1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0586 1.5590 -0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6605 -1.2292 0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2000 2.5450 1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2324 1.9228 1.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2231 3.1345 -0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6987 2.0333 -1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9702 -0.2870 2.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8559 1.0939 3.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1590 0.1770 -0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5343 1.9892 -0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5847 3.1104 0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4853 -2.1324 -1.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1390 -1.7736 -2.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8776 -0.5910 -2.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7962 -2.5948 0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2794 -1.9725 -0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6557 -1.2270 1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0878 -0.0576 2.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0504 -0.2045 -2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7017 -1.8382 2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7266 -1.9811 -2.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5674 3.6112 -1.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2129 4.1783 -0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4863 -3.0239 1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3556 -4.0953 0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5032 -3.0753 -0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 9 1 0 0 0 0
2 11 1 0 0 0 0
2 42 1 0 0 0 0
2 43 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 10 1 0 0 0 0
5 22 1 0 0 0 0
6 9 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 14 2 0 0 0 0
8 15 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
15 17 2 0 0 0 0
15 39 1 0 0 0 0
16 18 2 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2R,4R)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethanamine
4.2 InChl
InChI=1S/C17H27NO/c1-13(2)16-12-17(8-10-18,9-11-19-16)15-6-4-14(3)5-7-15/h4-7,13,16H,8-12,18H2,1-3H3/t16-,17-/m1/s1
4.3 InChlKey
HPVXHZLIZADOQV-IAGOWNOFSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)[C@@]2(CCO[C@H](C2)C(C)C)CCN
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
