3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 1 0 0 0 0 0999 V2000
3.5831 2.1324 1.2027 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1000 -0.9103 -1.4177 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1405 1.1326 2.8533 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4907 0.4973 1.2165 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.3572 -0.7814 1.5558 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4894 0.5918 -0.3212 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7156 2.0720 0.0635 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7550 -0.1873 0.8224 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8346 -0.0575 -0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3738 2.6993 0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3827 2.8400 -1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7022 1.9105 1.5686 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5199 0.7152 -1.8457 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7008 2.1913 -1.5115 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4995 -1.6325 0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1697 -0.1700 2.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6857 -1.9148 -0.7072 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0906 -2.6732 1.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6502 0.1483 2.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4629 -3.2381 -1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8678 -3.9965 0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0540 -4.2790 -0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7825 -0.6985 1.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7160 -1.2902 -2.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1105 0.0870 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3081 1.4654 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2177 -0.5620 -1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6130 2.1950 -0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5225 0.1673 -2.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7202 1.5458 -2.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8646 0.5996 -1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4197 -0.1999 1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6836 -1.0866 -1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5019 -0.1091 0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7078 2.7392 -0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5220 3.7305 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5904 3.8733 -0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7078 2.8852 -1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3019 1.9985 2.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2558 2.4028 1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9216 0.6226 -2.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4958 0.2646 -2.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4403 2.2954 -0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1060 2.7190 -2.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7044 3.0682 1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2392 0.1392 3.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0748 -1.2605 2.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7273 -2.4702 1.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1550 -3.5338 -1.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3281 -4.8069 1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8815 -5.3098 -0.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8575 -1.5448 1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2647 -0.2492 2.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1628 -1.7230 1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1112 -0.3685 -2.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5775 -1.8864 -2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1295 -1.7885 -3.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2304 1.9840 1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0648 -1.6353 -1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7672 3.2682 -0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6046 -0.3379 -3.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9571 2.1137 -3.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 45 1 0 0 0 0
2 17 1 0 0 0 0
2 24 1 0 0 0 0
3 19 2 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
4 16 1 0 0 0 0
5 19 1 0 0 0 0
5 23 1 0 0 0 0
5 52 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 31 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 15 1 0 0 0 0
8 32 1 0 0 0 0
9 13 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 14 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 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
18 21 1 0 0 0 0
18 48 1 0 0 0 0
20 22 1 0 0 0 0
20 49 1 0 0 0 0
21 22 2 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
23 25 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 58 1 0 0 0 0
27 29 2 0 0 0 0
27 59 1 0 0 0 0
28 30 2 0 0 0 0
28 60 1 0 0 0 0
29 30 1 0 0 0 0
29 61 1 0 0 0 0
30 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(1R)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-benzylacetamide
4.2 InChl
InChI=1S/C25H32N2O3/c1-30-22-13-6-5-11-20(22)24-21-12-7-8-14-25(21,29)15-16-27(24)18-23(28)26-17-19-9-3-2-4-10-19/h2-6,9-11,13,21,24,29H,7-8,12,14-18H2,1H3,(H,26,28)/t21?,24-,25?/m0/s1
4.3 InChlKey
WFGJVOCYYVXZNG-QNVARPAVSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1[C@H]2C3CCCCC3(CCN2CC(=O)NCC4=CC=CC=C4)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
