3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 1 0 0 0 0 0999 V2000
-3.3578 0.7761 1.5789 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8992 -0.5940 0.5254 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4203 1.9964 -1.6415 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7632 1.7349 0.5666 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9104 -0.4737 -0.3484 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4167 -2.9101 -0.7827 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2106 1.8809 -0.8463 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3771 -2.8825 0.4771 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9476 -3.3912 -0.2388 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5935 2.0341 -0.4830 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8985 1.9701 0.8891 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5157 -0.5053 -0.6558 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9286 -1.7841 -0.0582 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8387 0.7374 -0.0774 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9559 0.5995 -0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3998 -1.7630 -0.1257 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6992 2.6319 -1.5571 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3914 1.9463 0.7927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3158 0.6095 -0.1154 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8287 -0.0397 0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7462 1.9521 -0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7870 -2.9747 0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6149 1.8963 1.9595 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4063 1.8093 0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4220 -0.0867 -1.7513 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6459 1.8653 -0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7767 1.8304 1.8831 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1565 -1.3707 0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7482 -1.4376 -1.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6177 -2.0751 -0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7934 -3.9819 1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5276 2.6049 -0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1894 2.8439 1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4446 -0.5168 -1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2639 -1.8931 0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1826 0.9201 0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0508 -1.7579 -1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1687 2.5416 -2.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5449 3.7040 -1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9726 0.6140 -1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0509 -2.9891 1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1093 -3.9109 0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0925 1.8988 2.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5427 0.4051 -2.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1269 1.8686 -1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3638 1.7876 2.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0321 -1.7958 1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0064 -0.4451 0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1128 -2.8299 -1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9137 1.7388 -1.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1141 -1.9947 -2.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0081 -3.6599 0.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0989 -5.0299 0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4548 -3.5159 1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7463 -3.9798 1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 20 1 0 0 0 0
2 16 1 0 0 0 0
2 19 1 0 0 0 0
3 17 1 0 0 0 0
3 21 1 0 0 0 0
4 19 1 0 0 0 0
4 24 1 0 0 0 0
5 12 1 0 0 0 0
5 48 1 0 0 0 0
6 13 1 0 0 0 0
6 49 1 0 0 0 0
7 14 1 0 0 0 0
7 50 1 0 0 0 0
8 22 1 0 0 0 0
8 52 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
10 32 1 0 0 0 0
11 18 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 35 1 0 0 0 0
14 19 1 0 0 0 0
14 36 1 0 0 0 0
15 20 2 0 0 0 0
15 25 1 0 0 0 0
16 22 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 21 2 0 0 0 0
18 23 1 0 0 0 0
19 40 1 0 0 0 0
20 28 1 0 0 0 0
21 26 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 27 2 0 0 0 0
23 43 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 29 2 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
28 30 2 0 0 0 0
28 47 1 0 0 0 0
29 30 1 0 0 0 0
29 51 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[[(6aR,11aR)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C22H24O9/c1-27-10-2-4-12-14-9-28-15-7-11(3-5-13(15)21(14)30-16(12)6-10)29-22-20(26)19(25)18(24)17(8-23)31-22/h2-7,14,17-26H,8-9H2,1H3/t14-,17+,18+,19-,20+,21-,22+/m0/s1
4.3 InChlKey
PVEMGMOWXQUWRD-NJAOXFEXSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)OC5C(C(C(C(O5)CO)O)O)O
4.5 lsomeric SMILES
COC1=CC2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
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
