3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 72 0 1 0 0 0 0 0999 V2000
-1.7202 4.1872 0.5373 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1745 -2.5051 -0.0783 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1532 -0.8987 -1.1874 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3948 0.1244 -0.6360 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.7958 2.0316 0.5570 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5785 0.2196 0.4107 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8519 0.2425 1.3334 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0142 0.7782 -0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2619 0.0893 -1.5844 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0231 -0.4918 0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4668 1.1534 0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9472 -1.1975 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2987 1.6514 1.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2284 1.1486 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5901 0.7907 -2.9120 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5896 -0.5417 -1.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8114 -1.8590 -0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5154 -1.8093 1.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2437 -3.1324 -0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9478 -3.0825 1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7638 1.4480 1.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8119 -3.7442 0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8669 3.3811 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9275 0.8218 0.7806 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1975 3.8375 -0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0162 -0.5662 0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9207 1.6280 0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0980 -1.1482 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0026 1.0460 -0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0912 -0.3422 -0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1182 -3.2563 0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1242 -0.0042 -1.7272 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6404 -0.2974 2.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2074 0.7126 -1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2250 1.8531 -0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0553 -0.9563 -1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7721 -1.5517 0.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8838 -0.4673 1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8390 2.1807 1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1922 0.8840 1.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5587 2.1135 2.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2328 1.5957 2.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4712 2.3214 0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4615 1.4212 -0.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2114 0.1490 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9440 1.8143 -2.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7027 0.8424 -3.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3550 0.2510 -3.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9950 -0.0084 -2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3908 -1.5806 -1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3927 -0.5418 -0.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0645 -1.4225 -1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6068 -1.3180 2.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1235 -3.6423 -1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6091 -3.5582 2.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2507 0.7321 2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1408 2.2433 2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3653 -4.7336 0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2022 3.6536 -0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1003 4.9186 -0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0569 3.3606 -1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2149 -1.1422 1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8746 2.7097 0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7371 1.7336 -0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1602 -3.0530 0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0760 -3.1078 1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3414 -4.3152 0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8955 -0.6167 -2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6956 0.6337 -2.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6208 0.5748 -0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 2 0 0 0 0
2 28 1 0 0 0 0
2 31 1 0 0 0 0
3 30 1 0 0 0 0
3 32 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 16 1 0 0 0 0
5 14 1 0 0 0 0
5 21 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 33 1 0 0 0 0
8 9 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 15 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 14 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 19 1 0 0 0 0
17 52 1 0 0 0 0
18 20 2 0 0 0 0
18 53 1 0 0 0 0
19 22 2 0 0 0 0
19 54 1 0 0 0 0
20 22 1 0 0 0 0
20 55 1 0 0 0 0
21 24 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 58 1 0 0 0 0
23 25 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 28 1 0 0 0 0
26 62 1 0 0 0 0
27 29 2 0 0 0 0
27 63 1 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
29 64 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(3,4-dimethoxyphenyl)methyl]-N-[2-[(2R,4R,5S)-1,2,5-trimethyl-4-phenylpiperidin-4-yl]ethyl]acetamide
4.2 InChl
InChI=1S/C27H38N2O3/c1-20-18-28(4)21(2)17-27(20,24-10-8-7-9-11-24)14-15-29(22(3)30)19-23-12-13-25(31-5)26(16-23)32-6/h7-13,16,20-21H,14-15,17-19H2,1-6H3/t20-,21-,27-/m1/s1
4.3 InChlKey
XQWITZSWWXOLEV-LGVUCKNBSA-N
4.4 Canonical SMILES
C[C@@H]1C[C@@]([C@@H](CN1C)C)(CCN(CC2=CC(=C(C=C2)OC)OC)C(=O)C)C3=CC=CC=C3
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
