3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 74 0 1 0 0 0 0 0999 V2000
3.2313 -0.5638 -0.5039 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5744 -2.4413 1.1590 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7451 0.5994 0.9056 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2922 -3.3085 -0.3550 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0755 -0.1660 1.2855 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1524 -5.2356 -0.6058 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7377 0.1612 -1.1186 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7185 2.0985 -2.8369 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4136 3.7774 -0.9329 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4949 -4.2453 1.2976 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4998 0.1466 0.0336 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0024 4.1107 1.2764 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5308 4.1841 0.5783 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6863 -1.6219 0.2840 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9104 -2.9545 -0.4311 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0987 -4.0748 0.2192 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5961 -0.3229 -0.1793 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3406 0.1760 -1.4163 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1971 -1.3460 0.4919 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6393 -3.6519 0.4032 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9007 1.5941 -1.7836 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0008 2.5281 -0.5770 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2655 1.9182 0.6246 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1640 -4.7078 1.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4607 2.7434 1.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0371 0.6016 1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2269 0.0042 0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0205 1.9813 1.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3595 0.7901 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1109 2.7697 1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3002 2.1677 0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5098 2.9719 0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6389 0.9030 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7093 2.2332 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8080 0.1111 -0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4183 0.3809 -1.8532 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3018 -0.9064 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5226 -0.3670 -2.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4060 -1.6543 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0164 -1.3845 -1.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1703 -1.6361 1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6755 -2.8658 -1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5436 -4.3400 1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0980 -1.2307 0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1798 -0.4889 -2.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7418 -1.1900 -0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1519 -3.4835 -0.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8697 1.5842 -2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0541 2.7169 -0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1878 1.8713 0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2429 -4.8647 2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1785 -5.6606 0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5203 2.7949 2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9406 2.2743 2.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0785 3.7614 1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5210 -3.4347 0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7479 -5.0145 -1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9945 -0.7627 -0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6425 1.4833 -3.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4705 3.6260 -1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9866 -4.9299 1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3258 -1.0655 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9499 2.4414 1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6159 2.8021 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8453 4.5534 1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0451 1.1666 -2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8390 -1.1282 1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9973 -0.1578 -3.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7909 -2.4464 0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8761 -1.9669 -1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 17 1 0 0 0 0
3 23 1 0 0 0 0
4 15 1 0 0 0 0
4 56 1 0 0 0 0
5 19 1 0 0 0 0
5 26 1 0 0 0 0
6 16 1 0 0 0 0
6 57 1 0 0 0 0
7 18 1 0 0 0 0
7 58 1 0 0 0 0
8 21 1 0 0 0 0
8 59 1 0 0 0 0
9 22 1 0 0 0 0
9 60 1 0 0 0 0
10 24 1 0 0 0 0
10 61 1 0 0 0 0
11 29 1 0 0 0 0
11 33 1 0 0 0 0
12 30 1 0 0 0 0
12 65 1 0 0 0 0
13 32 2 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 42 1 0 0 0 0
16 20 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 21 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
20 24 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
23 25 1 0 0 0 0
23 50 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
25 55 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
27 29 2 0 0 0 0
27 62 1 0 0 0 0
28 30 1 0 0 0 0
28 63 1 0 0 0 0
29 31 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 34 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 66 1 0 0 0 0
37 39 2 0 0 0 0
37 67 1 0 0 0 0
38 40 2 0 0 0 0
38 68 1 0 0 0 0
39 40 1 0 0 0 0
39 69 1 0 0 0 0
40 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-phenylchromen-4-one
4.2 InChl
InChI=1S/C27H30O13/c1-11-20(31)22(33)24(35)26(36-11)40-25-23(34)21(32)18(10-28)39-27(25)37-13-7-14(29)19-15(30)9-16(38-17(19)8-13)12-5-3-2-4-6-12/h2-9,11,18,20-29,31-35H,10H2,1H3/t11-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
4.3 InChlKey
IJJFWUJRFABXCN-QVNVHUMTSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=CC=C5)O)CO)O)O)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=CC=C5)O)CO)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
