3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 69 0 1 0 0 0 0 0999 V2000
-1.9943 -2.5196 0.2751 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3672 -3.7223 0.8912 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0383 2.0263 -0.2882 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5986 -1.1730 -0.1064 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3085 -0.9559 -1.6152 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4520 2.7191 -0.5151 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9365 -0.3267 -0.0296 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1111 -1.6806 0.6939 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4616 -2.3684 0.4370 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4367 -0.3175 -1.4829 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8156 -2.3751 -1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4457 -0.2994 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7989 -0.9747 -1.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9780 -1.6031 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5649 -1.6947 1.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5713 0.7575 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9359 -0.6255 -0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7980 0.4676 -0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3664 -1.9110 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8151 2.5207 0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2631 -0.8525 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9252 0.4068 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1792 -1.8248 0.6381 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1737 -0.4091 0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6931 -1.8382 0.8508 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1721 2.9980 0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1794 3.7932 1.3342 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5205 -0.1523 -0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8831 4.3587 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6257 4.8864 0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7816 1.5479 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1997 1.1422 -0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4301 0.4329 0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9829 -1.5545 1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7296 -0.8513 -2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4640 0.7057 -1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8020 -2.8312 -1.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1118 -3.0205 -1.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5758 -0.3489 -1.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0353 -1.0377 -2.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3661 -1.8123 2.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5350 -2.1706 1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6605 -0.6258 1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7121 -2.9339 0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2203 -4.1565 0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9085 1.7899 1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5571 0.8790 1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1777 1.1927 -0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8480 -2.7725 0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6816 -1.6967 1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6987 0.0042 1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8750 -0.3982 -0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1739 -2.5235 0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9478 -2.1790 1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8570 3.1258 1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6488 2.3526 -0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5761 4.0154 2.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0895 3.7409 1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7305 5.0417 -0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6947 4.2497 -1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8451 5.0806 -0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8167 5.8271 0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9306 1.9291 -0.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2420 -0.1507 -2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 14 1 0 0 0 0
2 9 1 0 0 0 0
2 45 1 0 0 0 0
3 16 1 0 0 0 0
3 20 1 0 0 0 0
4 21 1 0 0 0 0
4 28 1 0 0 0 0
5 17 1 0 0 0 0
5 64 1 0 0 0 0
6 31 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 33 1 0 0 0 0
8 9 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
10 13 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 19 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 18 2 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
17 28 1 0 0 0 0
18 21 1 0 0 0 0
18 31 1 0 0 0 0
19 21 2 0 0 0 0
19 44 1 0 0 0 0
20 26 1 0 0 0 0
20 27 1 0 0 0 0
20 46 1 0 0 0 0
22 24 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 25 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 25 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 29 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 30 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 32 2 0 0 0 0
29 30 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
31 32 1 0 0 0 0
32 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5bR,9R,9aS)-5-cyclopentyloxy-9-hydroxy-2-(1-hydroxycyclopentyl)-9-methyl-6,7,8,9a-tetrahydro-5bH-[1]benzofuro[3,2-g]chromen-4-one
4.2 InChl
InChI=1S/C26H32O6/c1-25(28)10-6-9-16-21-18(32-24(16)25)14-19-22(23(21)30-15-7-2-3-8-15)17(27)13-20(31-19)26(29)11-4-5-12-26/h13-16,24,28-29H,2-12H2,1H3/t16-,24+,25-/m1/s1
4.3 InChlKey
LYGOPYPAIFCGOU-VFRFXQOFSA-N
4.4 Canonical SMILES
C[C@]1(CCC[C@H]2[C@@H]1OC3=C2C(=C4C(=C3)OC(=CC4=O)C5(CCCC5)O)OC6CCCC6)O
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
