3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 49 0 1 0 0 0 0 0999 V2000
1.8131 0.2225 -1.3104 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9785 -1.1434 0.4931 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9047 -2.2689 -0.9196 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2202 -0.5057 -2.0145 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4387 0.3047 -0.5529 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0443 0.6464 0.4927 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2234 -0.2851 0.3907 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8398 0.7981 0.8004 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2211 -1.7459 0.8214 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2229 0.3002 0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7010 -2.1030 0.4803 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6459 -1.0317 1.0061 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5863 0.0697 1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6502 2.1981 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5405 -0.2228 -1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2051 0.9655 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3919 0.7122 -0.0938 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9234 3.0632 0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1198 2.3723 -0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7090 -2.8584 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3461 0.0516 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8646 0.4332 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5533 -0.6798 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8140 1.2105 0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8770 -0.5036 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7653 0.9408 1.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1525 -1.7711 1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9603 -3.0645 0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6919 -1.0737 2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1003 -0.8152 1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5043 0.7435 1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3587 2.1116 -0.9019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1620 2.7289 0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2459 1.7994 -0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7356 4.0276 -0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1685 3.2782 1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0008 2.4014 -1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0383 2.9147 -0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3833 -3.8318 0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7011 -2.9194 -0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7444 -2.7223 0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8442 -2.4793 -1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1420 -1.5104 -1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7805 2.1438 1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7752 -1.0755 -0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 12 1 0 0 0 0
2 21 1 0 0 0 0
3 11 1 0 0 0 0
3 42 1 0 0 0 0
4 15 2 0 0 0 0
5 21 2 0 0 0 0
6 24 1 0 0 0 0
6 25 1 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 15 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 16 2 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
13 17 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 18 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
16 19 1 0 0 0 0
16 21 1 0 0 0 0
17 22 1 0 0 0 0
17 34 1 0 0 0 0
18 19 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,5'S,8S,9S,10S,11S)-5'-(furan-3-yl)-11-hydroxy-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodec-4(12)-ene-9,3'-oxolane]-2',3-dione
4.2 InChl
InChI=1S/C19H20O6/c1-9-15(20)16-14-11(17(21)25-16)3-2-4-12(14)19(9)7-13(24-18(19)22)10-5-6-23-8-10/h5-6,8-9,12-13,15-16,20H,2-4,7H2,1H3/t9-,12+,13+,15+,16-,19-/m1/s1
4.3 InChlKey
AONLJCCUYGGOSW-PJERILTQSA-N
4.4 Canonical SMILES
CC1C(C2C3=C(CCCC3C14CC(OC4=O)C5=COC=C5)C(=O)O2)O
4.5 lsomeric SMILES
C[C@@H]1[C@@H]([C@H]2C3=C(CCC[C@@H]3[C@@]14C[C@H](OC4=O)C5=COC=C5)C(=O)O2)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
