3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
1.4152 0.3792 0.8879 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6734 -0.2061 -1.0722 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7404 1.4697 -0.2461 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5099 2.5244 0.4836 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5340 2.9456 -0.5485 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9256 0.4041 -1.0620 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3428 -3.3216 0.4519 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7205 0.2173 0.3021 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4612 1.5704 0.3700 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5978 1.3563 0.2333 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4819 -0.8349 1.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6570 2.6790 -0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2539 2.7357 0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8801 -2.2271 0.9606 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7533 1.3692 0.9357 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0417 -1.4740 -1.2756 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7822 -2.5749 -0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6394 0.2444 0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0361 -1.7488 -2.7734 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7866 0.7330 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7073 2.1838 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4699 -1.1178 0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8049 -0.0878 -0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4818 -1.9753 0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6419 -1.4630 -0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1441 -3.7807 1.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6143 1.8461 1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4625 1.0706 -0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4654 -0.5699 2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5307 -0.8815 0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6112 2.5077 -1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1623 3.6435 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3261 3.0752 1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6658 3.4783 -0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8850 -2.2631 1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4983 -2.9681 1.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6524 1.4328 2.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0023 -1.4161 -0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7986 -2.6812 -0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2764 -3.5385 -0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0558 -1.7668 -3.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5045 -0.9514 -3.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5512 -2.7028 -3.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1723 2.3375 -0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5603 -1.4521 1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4180 -2.1457 -0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8708 1.3738 -1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2020 -4.8732 1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0610 -3.4219 2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2614 -3.5334 0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 8 1 0 0 0 0
2 16 1 0 0 0 0
3 9 1 0 0 0 0
3 44 1 0 0 0 0
4 15 1 0 0 0 0
4 21 1 0 0 0 0
5 21 2 0 0 0 0
6 23 1 0 0 0 0
6 47 1 0 0 0 0
7 24 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 18 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 23 1 0 0 0 0
22 24 2 0 0 0 0
22 45 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
25 46 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-7-hydroxy-3-[(2R,5S,6R,8S)-5-hydroxy-8-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-methoxy-3H-2-benzofuran-1-one
4.2 InChl
InChI=1S/C19H24O7/c1-10-4-3-7-19(25-10)15(21)6-5-14(26-19)17-12-8-11(23-2)9-13(20)16(12)18(22)24-17/h8-10,14-15,17,20-21H,3-7H2,1-2H3/t10-,14+,15-,17-,19+/m0/s1
4.3 InChlKey
OJAFRAAQCYCPAI-KALNQIPCSA-N
4.4 Canonical SMILES
C[C@H]1CCC[C@]2(O1)[C@H](CC[C@@H](O2)[C@@H]3C4=C(C(=CC(=C4)OC)O)C(=O)O3)O
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
