3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 75 0 1 0 0 0 0 0999 V2000
3.6819 -0.1790 -0.8943 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6552 -2.7660 1.4737 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8403 -2.5461 -0.3498 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8421 -0.5685 1.7067 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7454 2.0824 -1.2901 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4528 1.3955 0.5282 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4932 0.9804 -0.2351 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3487 -0.8290 0.5792 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1459 -1.6306 -0.6864 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7016 -1.6616 -0.9409 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9199 -0.6714 0.4420 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3088 0.5772 0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5487 -3.0075 -0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2552 -0.2068 -0.8578 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6599 -2.0173 0.2624 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8243 0.5452 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0678 -2.8577 -0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0142 -1.5069 1.9229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4745 -2.6120 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5880 0.1460 1.5594 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9711 -2.1803 -2.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0625 0.2855 1.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2603 1.0608 -0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5550 2.4505 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8678 1.5992 0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7127 2.6434 -1.4653 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0692 1.7744 -1.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1734 2.8821 -1.8451 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3616 2.1164 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1047 2.8085 1.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3405 1.8933 2.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2464 -1.0611 -1.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0893 -0.1183 -0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0767 1.1230 1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1129 1.1676 -0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2238 -3.5499 -1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2844 -3.6409 0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8846 0.3433 -1.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7075 -1.8507 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1561 1.5884 0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3071 0.1135 1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5176 -3.8578 -0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3158 -2.3904 -1.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0685 -1.4083 2.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2225 -2.5720 1.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5103 -1.0406 2.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4004 -2.3345 1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1374 -3.6479 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5197 -0.3833 2.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1147 1.1080 1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7624 -3.2503 -2.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0138 -2.0292 -2.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3510 -1.6492 -3.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1530 -3.5863 1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3180 -3.1554 0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8204 3.3713 0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5046 2.2514 0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4729 0.7603 0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1982 2.4952 0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0993 3.4873 -1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3477 1.7497 -1.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8318 0.8329 -1.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1192 2.0034 -1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8048 0.0712 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5013 3.8504 -1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2712 2.9311 -2.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3927 1.7509 -0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2142 2.8288 -0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7652 3.6794 1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0738 3.1802 1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6401 1.0523 2.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2008 2.4488 3.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3597 1.4942 2.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 23 1 0 0 0 0
2 15 1 0 0 0 0
2 54 1 0 0 0 0
3 19 1 0 0 0 0
3 55 1 0 0 0 0
4 22 2 0 0 0 0
5 23 2 0 0 0 0
6 22 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 23 1 0 0 0 0
7 29 1 0 0 0 0
7 64 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 18 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 32 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
10 21 1 0 0 0 0
11 15 1 0 0 0 0
11 20 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 17 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 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
18 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
20 22 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
24 26 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 27 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 28 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 28 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 30 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 31 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-propylcarbamate
4.2 InChl
InChI=1S/C24H42N2O5/c1-4-12-25-22(30)31-20-10-11-23(2)17(15-21(29)26-13-6-5-7-14-26)18(28)8-9-19(23)24(20,3)16-27/h17-20,27-28H,4-16H2,1-3H3,(H,25,30)/t17-,18-,19+,20-,23+,24+/m1/s1
4.3 InChlKey
ZWQLBFGGCAPBOK-PRIYMHJNSA-N
4.4 Canonical SMILES
CCCNC(=O)O[C@@H]1CC[C@@]2([C@@H]([C@]1(C)CO)CC[C@H]([C@H]2CC(=O)N3CCCCC3)O)C
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
