3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 66 0 1 0 0 0 0 0999 V2000
5.7909 2.0614 -0.6040 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3163 -0.6493 -1.1240 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1834 -1.6197 1.2496 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6808 -2.8340 0.5935 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1559 -1.1398 -1.1244 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0929 -0.7924 1.6245 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9747 0.3910 0.5971 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9434 -0.5082 -0.2721 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4471 0.0101 -0.3341 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4693 -0.0827 0.4536 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1049 1.8685 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3814 -0.7097 -1.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4771 1.5153 -0.7265 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0289 -0.1899 -1.0176 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5413 2.3888 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9258 -1.1417 -1.7848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3111 0.3390 2.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1961 -0.2336 0.9999 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2634 -0.7945 -1.3857 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1690 -1.3995 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2828 -1.7851 1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5350 -0.8807 1.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1804 0.2143 0.8534 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4595 0.0307 -0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4943 1.4134 1.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0595 1.0585 -1.2243 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0942 2.4412 0.7565 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3768 2.2637 -0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4796 -1.2348 -2.5101 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9506 -1.5096 0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1508 0.7055 0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6995 1.9941 -0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5031 2.5183 0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4946 0.2124 -2.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9591 -1.4802 -2.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1953 1.6202 -1.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0486 0.7985 -1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9373 2.5045 1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5426 3.4077 -0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6085 -1.1806 -2.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8144 -2.1694 -1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0875 1.0404 2.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4426 0.6391 2.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6051 -0.6664 2.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7926 0.2892 1.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2438 0.0854 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1173 -1.8753 -1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9839 -0.5196 -2.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3378 -0.5917 -1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7782 -2.2290 0.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3796 -1.3131 2.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7590 2.9819 -0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5447 -0.6770 -2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9439 -2.0186 0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6733 0.0072 2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8370 -0.8092 2.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8683 -1.8666 1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2772 1.5652 2.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3084 0.9932 -2.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3407 3.3798 1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8437 3.0648 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9187 -0.5077 -3.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5600 -1.1687 -2.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1663 -2.2289 -2.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 52 1 0 0 0 0
2 14 1 0 0 0 0
2 53 1 0 0 0 0
3 18 1 0 0 0 0
3 54 1 0 0 0 0
4 21 2 0 0 0 0
5 24 1 0 0 0 0
5 29 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
6 55 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 14 1 0 0 0 0
10 20 1 0 0 0 0
10 31 1 0 0 0 0
11 15 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 16 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 21 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
22 23 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 26 2 0 0 0 0
25 27 1 0 0 0 0
25 58 1 0 0 0 0
26 28 1 0 0 0 0
26 59 1 0 0 0 0
27 28 2 0 0 0 0
27 60 1 0 0 0 0
28 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(1S,2R,4aR,5R,6R,8aR)-2,6-dihydroxy-5-(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide
4.2 InChl
InChI=1S/C23H35NO5/c1-22-11-10-20(27)23(2,14-25)19(22)9-8-17(26)16(22)12-21(28)24-13-15-6-4-5-7-18(15)29-3/h4-7,16-17,19-20,25-27H,8-14H2,1-3H3,(H,24,28)/t16-,17-,19-,20-,22+,23+/m1/s1
4.3 InChlKey
MFKJSJRWWCAAET-MDOLPABGSA-N
4.4 Canonical SMILES
C[C@@]12CC[C@H]([C@@]([C@@H]1CC[C@H]([C@H]2CC(=O)NCC3=CC=CC=C3OC)O)(C)CO)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
