3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 75 0 1 0 0 0 0 0999 V2000
-3.7387 -0.6549 0.0660 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4434 1.7538 -0.2096 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0617 4.0507 -0.3845 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6688 1.5310 -0.1572 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8072 -1.0535 0.4595 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4626 -2.9588 -0.1788 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2173 -3.2030 -0.7784 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1600 1.4412 0.9151 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9894 3.4916 0.0284 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 6.1630 0.4159 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7496 -1.3901 -1.7264 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5028 -2.1539 1.8781 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2666 -0.3083 -0.0077 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4826 1.7366 -0.6110 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4849 0.5148 -0.2746 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9137 0.3970 0.2611 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5841 -0.8757 -0.2566 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6891 -2.0972 -0.0465 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2654 -1.8344 -0.5371 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7557 1.7151 0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6978 2.8563 0.3049 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2124 2.5535 0.1019 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6617 3.7464 0.4886 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1406 5.0355 -0.1456 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3542 5.1871 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1378 -2.7140 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3378 -2.1721 -0.9466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5892 -3.0060 1.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0128 -1.9235 -0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5609 -2.2153 0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2388 -2.7576 1.5579 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9898 -1.9402 0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7570 -1.3802 -0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0845 -1.1579 -1.4988 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1984 -1.0966 -0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6691 0.1984 -0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0937 -2.1226 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0350 0.4677 -0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4596 -1.8533 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9303 -0.5581 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1131 -1.4126 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4812 0.6240 -1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9116 0.3920 1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8609 -0.7697 -1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6826 -2.3915 1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2367 -1.7419 -1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6947 1.6060 1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2824 2.6455 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9095 2.9666 1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0230 2.2591 -0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7300 3.8513 1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3502 5.0252 -1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5770 5.3444 1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7321 6.0709 -0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6648 1.5525 -1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5926 -1.1683 1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2307 -2.9621 -1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0270 1.6689 1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9635 3.4070 -0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4555 6.9576 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7574 -1.9495 -1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2113 -3.4271 2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1685 -2.9912 2.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5357 -0.7619 -2.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9749 1.0040 -0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7441 -3.1387 0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0957 -2.6988 0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7237 2.3121 -0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1399 -1.0333 0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0802 -2.1808 -0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8961 -1.8179 1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 19 1 0 0 0 0
2 20 1 0 0 0 0
2 21 1 0 0 0 0
3 21 1 0 0 0 0
3 25 1 0 0 0 0
4 16 1 0 0 0 0
4 55 1 0 0 0 0
5 17 1 0 0 0 0
5 56 1 0 0 0 0
6 19 1 0 0 0 0
6 26 1 0 0 0 0
7 18 1 0 0 0 0
7 57 1 0 0 0 0
8 22 1 0 0 0 0
8 58 1 0 0 0 0
9 23 1 0 0 0 0
9 59 1 0 0 0 0
10 24 1 0 0 0 0
10 60 1 0 0 0 0
11 29 1 0 0 0 0
11 34 1 0 0 0 0
12 32 2 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 38 1 0 0 0 0
14 68 1 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
24 25 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 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 61 1 0 0 0 0
28 31 2 0 0 0 0
28 62 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
31 63 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
34 64 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
36 65 1 0 0 0 0
37 39 2 0 0 0 0
37 66 1 0 0 0 0
38 40 2 0 0 0 0
39 40 1 0 0 0 0
39 67 1 0 0 0 0
41 69 1 0 0 0 0
41 70 1 0 0 0 0
41 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C27H30O14/c1-36-17-5-2-11(6-15(17)28)14-8-37-18-7-12(3-4-13(18)20(14)30)40-27-25(35)23(33)22(32)19(41-27)10-39-26-24(34)21(31)16(29)9-38-26/h2-8,16,19,21-29,31-35H,9-10H2,1H3/t16-,19-,21+,22-,23+,24-,25-,26+,27-/m1/s1
4.3 InChlKey
UJFILKCKDPSIPS-FGXGINFVSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O)O
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)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
