3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 1 0 0 0 0 0999 V2000
-2.2403 0.7906 0.1250 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6547 -0.2516 0.7335 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0332 2.6904 -0.2638 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4253 2.5118 1.6499 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1915 -0.4088 2.3695 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2856 -1.3345 -0.4939 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4547 -1.5092 0.5196 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1789 -2.7094 -1.0588 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9424 -0.1744 1.1334 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8948 -0.5473 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6031 -2.2908 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2088 -0.3864 1.9643 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9690 -0.3141 -0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9998 -3.5481 -1.4826 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3449 -0.9733 1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2531 -3.3356 -1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8925 -2.0334 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1303 0.4884 -0.3906 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0533 -3.5306 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1889 0.7568 -1.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3900 1.4207 -0.8031 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7062 1.9940 0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9326 0.5467 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8924 -0.0367 1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6591 2.5907 -0.4453 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9174 3.4849 -1.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7312 3.3800 0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8452 2.7294 -2.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6762 -0.7546 -1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0902 -2.1240 1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7550 -2.5275 -1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1580 0.2269 1.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5522 0.4364 0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2933 -1.0545 0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9735 -1.0886 2.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5672 0.5213 2.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3692 -1.2651 -1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5406 0.2145 -1.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8117 -4.3615 -2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0988 -1.3965 1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8426 -0.1808 0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0478 -3.9723 -1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6831 -2.6010 -0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7371 1.4338 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5513 -3.7141 0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2910 -4.5082 -0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0092 -3.0429 0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5079 -0.1822 -1.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7707 1.4025 -2.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1687 1.5994 -1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6290 1.1290 0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4754 -0.3028 -0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1590 1.7697 -0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5249 2.5547 0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6381 3.9061 -2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4460 4.3285 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2400 2.7489 1.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4865 3.7593 -0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3055 4.2369 0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0150 2.4281 -1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4308 3.3714 -3.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2586 1.8363 -2.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 22 1 0 0 0 0
2 18 1 0 0 0 0
2 24 1 0 0 0 0
3 21 1 0 0 0 0
3 54 1 0 0 0 0
4 22 2 0 0 0 0
5 24 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 30 1 0 0 0 0
8 14 1 0 0 0 0
8 19 1 0 0 0 0
8 31 1 0 0 0 0
9 12 1 0 0 0 0
9 32 1 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 16 1 0 0 0 0
11 17 2 0 0 0 0
12 15 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 18 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 2 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 23 1 0 0 0 0
21 50 1 0 0 0 0
22 25 1 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 53 1 0 0 0 0
26 28 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
4.2 InChl
InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1
4.3 InChlKey
AJLFOPYRIVGYMJ-INTXDZFKSA-N
4.4 Canonical SMILES
CCC(C)C(=O)OC1CCC=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O
4.5 lsomeric SMILES
CC[C@H](C)C(=O)O[C@H]1CCC=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O
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
