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
3.8020 0.1719 0.1807 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6552 -3.0102 0.9791 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0206 -2.4268 1.0371 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9769 -0.4138 -1.6529 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8666 1.9793 -1.2350 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1198 0.8478 -0.0719 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6928 1.3849 0.0666 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3980 -0.8908 0.4447 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5731 -1.7994 -0.4042 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1183 -1.6098 -0.1543 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8397 -1.0261 -0.2002 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0778 0.5821 0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0956 -3.2683 -0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4568 -0.0897 -0.2188 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3317 -2.4883 -0.3058 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5543 0.7795 0.6499 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3114 -3.3947 -0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4379 -1.2612 1.9473 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6270 -2.2443 1.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9252 -0.1565 0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9085 -2.3115 -1.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0499 0.0755 -0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4052 1.2503 -0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2555 1.4053 1.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2493 1.1198 -0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5044 2.9109 1.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5161 2.6190 -1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6909 3.2437 0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5990 2.4274 -0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4279 3.6690 0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0365 1.9250 -0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4348 -1.4580 -1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7070 -0.6756 -1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4949 1.2328 0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1040 0.9480 -0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7585 -3.8921 -1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1134 -3.6941 0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3143 0.2181 -1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2559 -2.5444 -0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8032 1.8380 0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7541 0.5997 1.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2709 -3.1452 -2.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6270 -4.4423 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2234 -0.7052 2.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4885 -1.0166 2.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6195 -2.3229 2.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1823 -3.2268 1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4436 -1.6167 2.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3183 -0.6277 1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5328 0.8289 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4829 -2.0589 -2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8895 -3.4026 -1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9592 -2.0010 -1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9803 -3.9184 0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3316 -2.8312 1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3784 1.2105 1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1038 0.8972 1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1232 0.6014 -0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0662 0.7096 -1.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6853 3.2977 2.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6080 3.4128 0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6747 3.1050 -1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4106 2.7990 -1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0002 0.7383 0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6152 2.8690 0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7947 4.3305 0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3483 2.6938 -1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0971 4.4710 0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4001 4.0444 0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6450 3.4516 1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7290 2.6956 -0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1543 1.0437 -0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3350 1.6375 0.6906 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 31 1 0 0 0 0
29 67 1 0 0 0 0
30 68 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-propan-2-ylcarbamate
4.2 InChl
InChI=1S/C24H42N2O5/c1-16(2)25-22(30)31-20-10-11-23(3)17(14-21(29)26-12-6-5-7-13-26)18(28)8-9-19(23)24(20,4)15-27/h16-20,27-28H,5-15H2,1-4H3,(H,25,30)/t17-,18-,19+,20-,23+,24+/m1/s1
4.3 InChlKey
JNURGVMCVLQXQM-PRIYMHJNSA-N
4.4 Canonical SMILES
CC(C)NC(=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
