3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 52 0 1 0 0 0 0 0999 V2000
-2.5286 2.3169 -0.0349 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7700 -1.4662 -0.0525 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7827 -0.5279 -0.3433 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5254 2.1215 -1.1444 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8391 -3.5214 0.0593 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5241 2.1269 -0.6216 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0709 0.3975 -0.0967 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2922 -0.5077 -0.5622 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1893 -0.3675 0.4508 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3808 -1.6344 -0.4195 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1625 -1.9687 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6047 0.1595 0.0048 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6227 1.5382 0.8100 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7981 -2.6168 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4421 0.5596 0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3562 -0.5507 -2.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0948 -0.7470 1.9506 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5270 0.2996 1.5096 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4738 1.0105 1.9343 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5927 -0.0942 -0.4718 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6367 1.6205 -0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7074 -2.3143 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8588 0.6528 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8315 0.4564 0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3265 1.6798 -1.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8243 1.3772 0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7314 0.9046 -1.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4519 -1.3386 -1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9378 -2.5951 -0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3741 -2.0283 1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8405 2.2116 1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6285 -3.3622 0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8421 -3.1926 -1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8002 0.8487 1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1901 1.5104 -0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4423 0.4526 -2.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4659 -1.0099 -2.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2224 -1.1283 -2.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7734 -1.3611 2.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9781 -1.3113 2.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0552 0.1429 2.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2420 -0.1520 2.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2592 1.1999 2.9767 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3536 -0.1128 -1.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5348 -0.1032 0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8161 -0.2623 1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9472 2.1839 -1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7586 1.6147 0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 21 1 0 0 0 0
2 20 1 0 0 0 0
2 22 1 0 0 0 0
3 12 1 0 0 0 0
3 45 1 0 0 0 0
4 21 2 0 0 0 0
5 22 2 0 0 0 0
6 25 1 0 0 0 0
6 26 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 27 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
10 14 1 0 0 0 0
10 22 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 18 1 0 0 0 0
12 21 1 0 0 0 0
13 19 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 20 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 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
17 41 1 0 0 0 0
18 19 2 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
20 23 1 0 0 0 0
20 44 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 26 2 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,3S,5S,8S,11R,12S)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione
4.2 InChl
InChI=1S/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3/t12-,13+,14+,15+,18-,19-,20-/m1/s1
4.3 InChlKey
AALLCALQGXXWNA-UKFLMKJWSA-N
4.4 Canonical SMILES
CC12CCC3C(=O)OC(CC3(C1C4C=CC2(C(=O)O4)O)C)C5=COC=C5
4.5 lsomeric SMILES
C[C@@]12CC[C@@H]3C(=O)O[C@@H](C[C@]3([C@@H]1[C@@H]4C=C[C@]2(C(=O)O4)O)C)C5=COC=C5
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
