3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 52 0 1 0 0 0 0 0999 V2000
2.8041 -1.9388 -0.4918 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3138 1.3915 -1.3910 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4748 0.4419 1.9314 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3711 -1.2535 -0.3119 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4568 2.6050 0.1850 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0261 -2.8346 1.2698 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9561 2.7839 1.0449 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2540 0.0197 0.8920 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6012 -0.0755 -0.5498 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7980 0.2924 0.7020 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5095 -0.7684 -0.1104 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8763 -0.9045 -1.4662 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7322 0.0646 -1.6119 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4837 -1.2003 -0.7892 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9573 -1.2259 1.7677 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9097 1.5668 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6097 1.2292 1.6502 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1519 -1.5846 0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5444 -0.6764 -1.8056 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4841 -1.6365 1.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0835 -2.5085 -1.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8471 -0.1910 -1.1576 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5796 -1.9612 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8071 1.1700 -0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4623 2.3928 -1.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0993 1.4536 0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5682 3.3482 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0432 0.8666 -0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5875 -0.7796 -0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5118 -1.0121 -2.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3323 0.0503 -2.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1909 -1.0005 2.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5771 -2.0897 1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4665 1.0926 1.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0385 1.3526 2.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7435 2.1747 1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8291 -1.4973 -2.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1220 0.0950 -2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9686 -1.9519 2.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7494 -3.0328 -0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7214 -3.2223 -1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6120 -2.3312 -2.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1361 1.2348 2.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5850 -0.1006 -1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1719 2.5654 -2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4084 0.8627 1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4098 4.4164 -0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 16 1 0 0 0 0
3 10 1 0 0 0 0
3 43 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 16 2 0 0 0 0
6 23 2 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
14 21 1 0 0 0 0
15 20 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 20 2 0 0 0 0
18 23 1 0 0 0 0
19 22 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
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,3S,5R,11R,12R,13S,15S)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14,16-trioxapentacyclo[10.3.2.02,11.03,8.013,15]heptadec-8-ene-7,17-dione
4.2 InChl
InChI=1S/C20H20O7/c1-18-7-11(9-4-6-24-8-9)25-16(21)10(18)3-5-19(2)14(18)12-13-15(26-13)20(19,23)17(22)27-12/h3-4,6,8,11-15,23H,5,7H2,1-2H3/t11-,12+,13+,14+,15+,18-,19-,20-/m1/s1
4.3 InChlKey
XUFRUKAPNGPYSR-UFTRZQDCSA-N
4.4 Canonical SMILES
CC12CC=C3C(=O)OC(CC3(C1C4C5C(C2(C(=O)O4)O)O5)C)C6=COC=C6
4.5 lsomeric SMILES
C[C@@]12CC=C3C(=O)O[C@H](C[C@]3([C@@H]1[C@@H]4[C@H]5[C@@H]([C@]2(C(=O)O4)O)O5)C)C6=COC=C6
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
