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
1.3241 -2.0214 0.1692 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7823 0.6442 1.1780 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6325 0.4990 -2.1336 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6632 0.0792 -0.0697 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7378 -0.9477 -0.5083 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0632 -0.6140 0.8823 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3236 1.6604 0.3086 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1923 0.1317 0.0003 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2540 -0.3835 0.3329 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3546 -0.6756 0.6469 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7195 2.1582 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7467 -0.1089 0.2830 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7344 2.4330 -0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3138 0.4501 -0.4410 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8601 1.3959 0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1568 1.9586 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1356 1.9812 1.8131 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8704 -0.8352 1.0325 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4619 -1.8761 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6716 -0.6975 2.5379 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2253 -0.2853 0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7192 0.1376 -0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0076 -0.6048 -1.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0463 -0.2510 -0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2703 -1.5267 -2.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9633 0.8534 -1.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1206 -0.7823 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1678 -0.2267 -1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3852 -0.5986 -0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2644 -0.9691 1.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4430 -0.9781 0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3043 0.0048 -1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4337 -0.2656 1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1816 -0.7087 1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8286 3.2284 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8181 2.0574 -1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9071 -0.2790 -0.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5234 2.3205 -1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6708 3.5076 -0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1931 0.2355 -1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7892 1.7875 0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8790 1.6583 1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4709 2.2476 0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8364 2.4910 -0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8617 1.7259 2.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2790 3.0521 1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8458 1.4439 2.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8467 -1.9062 0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1439 -2.1203 -0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5113 -2.1721 0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9142 -2.5048 0.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8445 -0.1774 0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4258 -2.0011 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6486 0.3321 2.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5204 -1.1671 3.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7835 -1.2216 2.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1940 -1.6967 -0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2274 -1.2959 -2.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2938 -2.5783 -1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4822 -1.4276 -3.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8907 1.5702 -0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1078 1.0286 -2.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8716 1.1086 -2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1045 -1.7924 0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1057 -0.6325 -0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0508 -0.0754 0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1237 0.0692 -2.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2874 -0.5928 -1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2557 -1.2567 2.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3810 -1.2718 1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 53 1 0 0 0 0
2 21 2 0 0 0 0
3 22 2 0 0 0 0
4 14 1 0 0 0 0
4 22 1 0 0 0 0
4 52 1 0 0 0 0
5 21 1 0 0 0 0
5 23 1 0 0 0 0
5 57 1 0 0 0 0
6 24 1 0 0 0 0
6 30 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
9 14 1 0 0 0 0
9 19 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
11 15 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
12 37 1 0 0 0 0
13 16 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
23 27 1 0 0 0 0
24 28 2 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 29 1 0 0 0 0
28 67 1 0 0 0 0
29 31 2 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
31 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide
4.2 InChl
InChI=1S/C25H39N3O3/c1-15(22(30)28-24(3,4)5)17-10-12-25(6)13-11-18(16(2)20(25)21(17)29)27-23(31)19-9-7-8-14-26-19/h7-9,14-18,20-21,29H,10-13H2,1-6H3,(H,27,31)(H,28,30)/t15-,16+,17-,18-,20+,21-,25-/m0/s1
4.3 InChlKey
AOFNODJZGVWRKI-DZBILWESSA-N
4.4 Canonical SMILES
C[C@@H]1[C@H](CC[C@]2([C@H]1[C@H]([C@@H](CC2)[C@H](C)C(=O)NC(C)(C)C)O)C)NC(=O)C3=CC=CC=N3
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
