3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 63 0 1 0 0 0 0 0999 V2000
-2.9503 1.5379 -1.5720 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9000 -4.4751 0.0694 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0435 0.1000 -0.8432 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3957 0.1153 0.7057 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9384 1.8293 -0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9788 0.8461 0.5015 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4409 3.2719 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3619 1.6675 0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4171 4.2986 -0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3316 2.6979 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8210 4.1219 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5395 0.9453 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4942 -0.5825 0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6376 -1.1724 -0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8232 -1.3010 1.5355 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7536 0.2847 0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1096 -2.4805 -0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2952 -2.6092 1.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7354 -0.5877 0.9928 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4385 -3.1989 0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1501 -0.4049 0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9638 0.5740 1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6448 -1.2142 -0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0221 -5.0164 -1.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2723 0.7435 0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9533 -1.0448 -0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7670 -0.0658 -0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8204 1.1194 -0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9364 1.1060 1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2783 3.4888 1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4949 3.4378 -0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7780 0.6825 0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3517 1.7657 1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4479 4.2255 -1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0576 5.3084 -0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3061 2.5933 0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5025 2.5058 -1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8127 4.3626 1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5064 4.8292 -0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5047 0.6706 -1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1840 1.9766 0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5664 2.1340 -2.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3559 0.3614 1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3499 -0.6717 -1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7175 -0.8553 2.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7991 0.0141 -0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0569 1.3365 0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1870 -2.8814 -1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5501 -3.1638 2.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4539 -1.6458 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6890 -0.3489 2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5879 1.2115 1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0197 -1.9789 -0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4044 -6.0370 -1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0487 -5.0892 -1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7530 -4.4612 -1.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8492 1.5226 1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3330 -1.6777 -1.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8073 1.1113 -0.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9751 0.9100 0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3924 2.1133 -0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 42 1 0 0 0 0
2 20 1 0 0 0 0
2 24 1 0 0 0 0
3 27 1 0 0 0 0
3 28 1 0 0 0 0
4 12 1 0 0 0 0
4 16 1 0 0 0 0
4 43 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
14 44 1 0 0 0 0
15 18 2 0 0 0 0
15 45 1 0 0 0 0
16 19 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 20 2 0 0 0 0
17 48 1 0 0 0 0
18 20 1 0 0 0 0
18 49 1 0 0 0 0
19 21 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 25 1 0 0 0 0
22 52 1 0 0 0 0
23 26 2 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 27 2 0 0 0 0
25 57 1 0 0 0 0
26 27 1 0 0 0 0
26 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[1-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)ethylamino]ethyl]cyclohexan-1-ol
4.2 InChl
InChI=1S/C24H33NO3/c1-27-21-10-6-19(7-11-21)14-17-25-18-23(24(26)15-4-3-5-16-24)20-8-12-22(28-2)13-9-20/h6-13,23,25-26H,3-5,14-18H2,1-2H3
4.3 InChlKey
LZUSDEPYNTZFJD-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CCNCC(C2=CC=C(C=C2)OC)C3(CCCCC3)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
