3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 1 0 0 0 0 0999 V2000
1.1918 0.1776 -2.4652 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2840 -1.8501 -0.3875 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2898 0.9780 1.2711 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1382 -2.1653 1.7015 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2447 2.5202 1.1782 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4864 1.4021 0.0648 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1542 0.8359 0.0070 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6275 -0.0423 -1.1328 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3828 0.4722 0.3000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6351 -1.4259 -0.5933 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0759 0.2349 1.1561 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5947 0.3750 -2.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4330 -1.2088 0.7028 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5082 -1.0724 0.5259 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3815 2.3350 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3250 0.8721 -0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8832 1.2188 1.5706 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7913 0.4340 -0.7182 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9115 -1.6074 0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9497 -0.9382 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3230 -1.5454 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1208 -2.1580 -1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6070 0.2484 2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9638 1.3890 -2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2763 -0.3652 -2.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5058 -1.2768 0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1794 -1.3103 1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7846 2.7229 -1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4251 2.5582 -0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1524 2.9151 0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9831 0.3682 -1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2782 1.9436 -1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1331 1.2868 2.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7644 0.7386 2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2596 0.4369 -1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0696 -2.6089 0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8285 0.5497 1.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6370 -1.9185 2.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5693 2.9827 1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6636 -1.6239 -1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3491 -2.5499 0.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0349 -0.9251 0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4158 2.2575 -0.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
3 11 1 0 0 0 0
3 37 1 0 0 0 0
4 13 1 0 0 0 0
4 38 1 0 0 0 0
5 17 1 0 0 0 0
5 39 1 0 0 0 0
6 18 1 0 0 0 0
6 43 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
10 13 1 0 0 0 0
10 22 1 0 0 0 0
11 13 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
14 19 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 18 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 20 1 0 0 0 0
18 35 1 0 0 0 0
19 20 2 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,4S,7R,9R,10R,11S,12R)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4,10,11-triol
4.2 InChl
InChI=1S/C15H22O6/c1-7-3-9-14(5-16,4-8(7)17)13(2)11(19)10(18)12(21-9)15(13)6-20-15/h3,8-12,16-19H,4-6H2,1-2H3/t8-,9+,10+,11+,12+,13+,14+,15+/m0/s1
4.3 InChlKey
ZAXZBJSXSOISTF-RTPKPRAFSA-N
4.4 Canonical SMILES
CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)O)C)CO
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
