3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 1 0 0 0 0 0999 V2000
1.1931 0.0187 -1.5639 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5944 1.0418 1.5335 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0696 1.7971 1.1212 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6853 0.1559 1.0965 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6272 -1.6286 0.7761 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3455 -1.3587 0.8677 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4518 -1.3240 -0.6926 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2309 -0.6368 0.5974 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2655 0.8347 0.9935 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2619 -0.9895 -0.5475 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9201 1.3500 -1.1039 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0559 1.7982 -0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6572 -0.7871 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6956 -2.3002 -1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9636 -1.5218 1.8325 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1533 -2.2712 -1.7301 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4341 1.4369 -0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1011 -1.5095 -0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4757 0.1561 0.9681 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9030 2.2374 -2.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6832 1.0226 -1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7414 1.4650 -0.1168 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7377 1.8403 0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7744 0.4215 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0975 0.4784 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4623 -0.9300 0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7319 -0.7971 0.4089 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5730 1.0338 1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2498 -1.1383 -0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9035 2.8169 0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9887 1.8549 -0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0422 -2.5076 -2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5743 -3.1378 -0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9312 -1.3965 2.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6200 -1.2679 2.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1172 -2.5845 1.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1809 -1.8108 -2.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5117 -3.3002 -1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1517 -1.5009 -1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8842 2.2309 -2.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6497 3.2768 -2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1989 1.8668 -3.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8436 1.5473 -2.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6888 -0.0514 -1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2275 2.3854 -0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1168 2.2152 1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6432 1.3483 -0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3998 -0.6699 1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1220 -1.9300 -0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 9 1 0 0 0 0
2 19 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 19 2 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 26 2 0 0 0 0
7 27 1 0 0 0 0
7 49 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
10 14 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
11 20 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 21 1 0 0 0 0
17 23 2 0 0 0 0
18 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 47 1 0 0 0 0
27 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,8S,10R,12R)-10-[(2S)-2-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-2,3-dihydrofuran-4-yl]-10,12-dimethyl-2,9-dioxatricyclo[6.3.1.04,12]dodec-4-en-3-one
4.2 InChl
InChI=1S/C20H22O7/c1-19(10-6-13(24-9-10)11-7-16(21)26-17(11)22)8-15-20(2)12(18(23)25-15)4-3-5-14(20)27-19/h4,7,9,13-16,21H,3,5-6,8H2,1-2H3/t13-,14-,15-,16-,19+,20+/m0/s1
4.3 InChlKey
OJKIKHBORZQLIE-PSJNWGMYSA-N
4.4 Canonical SMILES
C[C@@]1(C[C@H]2[C@]3([C@@H](O1)CCC=C3C(=O)O2)C)C4=CO[C@@H](C4)C5=C[C@H](OC5=O)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
