3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 1 0 0 0 0 0999 V2000
4.0806 -0.2581 0.0715 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6857 3.1027 0.8220 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6451 2.2669 -2.6907 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1940 -0.7113 0.0880 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1434 -1.2316 1.8771 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9393 1.4635 0.1873 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2830 0.1184 0.3299 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3790 -1.3141 0.4299 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7538 0.1873 -0.2358 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1943 -2.0588 -0.9413 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7793 -0.5861 -1.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2503 -2.0120 -1.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1712 0.9842 1.6066 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9067 -1.1297 0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1426 1.6693 -0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1413 -2.1533 1.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8319 -0.3911 0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4915 2.4526 1.3033 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6659 -3.5213 -0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5584 2.6549 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5328 -0.3960 -0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2263 2.0115 -1.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9927 -0.1926 -0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9193 -1.3321 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1711 -0.7211 0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6367 0.9676 -0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0462 0.6451 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4228 -0.5148 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2721 0.6583 -0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7418 -1.5484 -1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7866 -0.6364 -2.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1673 -0.0538 -2.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2948 -2.4729 -2.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9084 -2.6145 -0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8556 0.6143 2.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8342 0.9400 2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3812 -2.1114 0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1071 -0.6083 1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5253 -2.9985 1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1960 -1.5691 2.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1218 -2.5908 1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6726 -1.4459 0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8626 0.1500 1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7786 2.9511 2.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0795 -4.1420 -0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5573 -3.9523 -1.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7216 -3.6089 -0.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8670 3.6844 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4870 -0.9523 -1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1115 0.5935 -0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9872 1.2450 -1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7564 2.9186 -1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4874 4.0507 0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3640 2.5194 -3.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9636 -1.9593 -1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6965 -1.9471 0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2335 1.9629 -0.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5707 0.5520 -0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2799 -0.8940 0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3545 -1.0636 -0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 25 1 0 0 0 0
2 18 1 0 0 0 0
2 53 1 0 0 0 0
3 22 1 0 0 0 0
3 54 1 0 0 0 0
4 24 1 0 0 0 0
4 27 1 0 0 0 0
5 25 2 0 0 0 0
6 27 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 18 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 21 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 20 2 0 0 0 0
15 22 1 0 0 0 0
16 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 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 48 1 0 0 0 0
21 23 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 24 1 0 0 0 0
23 26 2 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 28 1 0 0 0 0
26 27 1 0 0 0 0
26 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,4aS,7R,8S,8aR)-2-hydroxy-4-(hydroxymethyl)-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl acetate
4.2 InChl
InChI=1S/C22H32O6/c1-14-4-7-22(13-28-15(2)24)17(11-23)9-18(25)10-19(22)21(14,3)6-5-16-8-20(26)27-12-16/h8-9,14,18-19,23,25H,4-7,10-13H2,1-3H3/t14-,18-,19-,21+,22-/m1/s1
4.3 InChlKey
XXSSNTKMBVTREV-DDHROXKOSA-N
4.4 Canonical SMILES
CC1CCC2(C(C1(C)CCC3=CC(=O)OC3)CC(C=C2CO)O)COC(=O)C
4.5 lsomeric SMILES
C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3=CC(=O)OC3)C[C@@H](C=C2CO)O)COC(=O)C
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
