3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
0.9337 -1.9013 -1.1173 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5813 -0.7659 1.0631 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4194 3.8967 -1.5544 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3742 -2.4206 2.0095 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0509 0.1215 1.9458 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4737 0.2371 0.1233 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8425 2.2258 -0.0489 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9721 -3.9550 -0.0603 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2529 0.2478 -0.1108 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8886 0.4761 -1.1847 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2764 -0.1797 -0.7933 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4238 -1.2915 0.0722 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6032 0.8183 -0.6156 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0750 1.9279 -1.6804 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0674 0.9248 1.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0687 -1.4615 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8825 -1.9627 0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1811 0.8090 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8350 0.0476 -0.1047 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8831 2.8373 -0.7586 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0145 -0.5870 -2.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4818 -1.5663 1.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9992 2.1393 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9877 0.9808 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3854 0.3583 0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1615 -3.2435 -1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2699 1.6118 1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9730 1.3864 -0.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6907 -3.7416 -2.3483 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4076 2.3577 1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1252 -0.3275 2.7785 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5332 -0.0616 -2.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6733 1.8838 -0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6462 0.7964 -1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5722 1.8913 -2.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1112 2.4024 -1.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0052 0.5767 1.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1158 2.0109 1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7115 0.7372 1.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9570 -2.0288 0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9047 -2.8875 0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1788 -0.6433 -0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2358 3.3114 -0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2510 0.2811 -2.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9611 -1.1002 -1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4072 -1.2731 -2.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6903 2.7776 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6706 4.3626 -1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7156 1.5378 2.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1864 1.1797 -1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8747 -4.8175 -2.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6340 -3.2408 -2.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9550 -3.5629 -3.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0009 3.0032 1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7320 -0.4805 3.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9144 0.4293 2.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5197 -1.2782 2.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 26 1 0 0 0 0
2 19 1 0 0 0 0
2 22 1 0 0 0 0
3 20 1 0 0 0 0
3 48 1 0 0 0 0
4 22 2 0 0 0 0
5 25 1 0 0 0 0
5 31 1 0 0 0 0
6 25 2 0 0 0 0
7 28 1 0 0 0 0
7 30 1 0 0 0 0
8 26 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 32 1 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
11 21 1 0 0 0 0
12 17 1 0 0 0 0
12 22 1 0 0 0 0
13 19 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 20 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 2 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
18 23 2 0 0 0 0
18 25 1 0 0 0 0
19 24 1 0 0 0 0
19 42 1 0 0 0 0
20 23 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
23 47 1 0 0 0 0
24 27 1 0 0 0 0
24 28 2 0 0 0 0
26 29 1 0 0 0 0
27 30 2 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S,4aR,6aR,9R,10aR,10bS)-4a-acetyloxy-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4-oxo-2,9,10,10a-tetrahydro-1H-benzo[f]isochromene-7-carboxylate
4.2 InChl
InChI=1S/C23H26O8/c1-13(24)31-23-7-6-21(2)16(19(26)28-4)9-15(25)10-18(21)22(23,3)11-17(30-20(23)27)14-5-8-29-12-14/h5-9,12,15,17-18,25H,10-11H2,1-4H3/t15-,17-,18+,21-,22-,23-/m0/s1
4.3 InChlKey
BJRPUXNWUYOREF-CPDGTZSUSA-N
4.4 Canonical SMILES
CC(=O)OC12C=CC3(C(C1(CC(OC2=O)C4=COC=C4)C)CC(C=C3C(=O)OC)O)C
4.5 lsomeric SMILES
CC(=O)O[C@]12C=C[C@@]3([C@H]([C@@]1(C[C@H](OC2=O)C4=COC=C4)C)C[C@H](C=C3C(=O)OC)O)C
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
