3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 45 0 1 0 0 0 0 0999 V2000
2.1304 -1.2438 -1.9924 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3371 0.3194 0.4401 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0452 -1.9718 -0.9021 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9708 2.0319 -0.9666 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1866 -3.7220 0.6541 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3577 0.7199 0.6341 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1535 1.8093 -0.0844 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3536 0.3476 -0.4589 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8869 0.6705 2.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1458 2.3807 0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3548 1.1770 1.9012 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5929 -0.2710 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0880 0.7504 0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0578 -0.2705 -1.7741 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3852 2.7345 -0.9553 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1467 0.0964 1.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6791 1.6643 -0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0563 -1.2682 -0.9721 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0853 -0.1728 0.9709 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9545 2.6839 -1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1156 1.4014 -0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8678 -1.5810 0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3185 -2.2263 -0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1848 -2.5331 1.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8785 -3.5267 -0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8396 -0.3402 2.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3203 1.3533 2.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7048 3.2303 1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0770 2.7009 0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8314 1.4554 2.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1111 -0.8150 -1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0923 0.4437 -2.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9451 3.4922 -1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0615 -0.3206 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1281 -0.0608 2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4843 3.3789 -1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8899 -1.8033 -1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6665 -2.5271 2.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9690 -4.3902 -1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 19 1 0 0 0 0
2 21 1 0 0 0 0
3 18 2 0 0 0 0
4 21 2 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 16 1 0 0 0 0
11 30 1 0 0 0 0
12 16 2 0 0 0 0
12 18 1 0 0 0 0
13 17 2 0 0 0 0
13 19 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 20 2 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
19 22 1 0 0 0 0
19 35 1 0 0 0 0
20 36 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 37 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3R,9S,11S,17S)-3-(furan-3-yl)-4,15-dioxahexacyclo[9.6.1.01,9.02,6.09,17.013,17]octadeca-2(6),7,12-triene-5,14-dione
4.2 InChl
InChI=1S/C20H14O5/c21-16-12-1-3-18-6-10-5-13-17(22)24-9-20(13,18)19(18,7-10)14(12)15(25-16)11-2-4-23-8-11/h1-5,8,10,15H,6-7,9H2/t10-,15-,18+,19+,20+/m0/s1
4.3 InChlKey
ZWSRRRRYHMMHQC-RAWKLXHHSA-N
4.4 Canonical SMILES
C1[C@H]2C[C@@]34[C@@]1([C@]35COC(=O)C5=C2)C=CC6=C4[C@@H](OC6=O)C7=COC=C7
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
