3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 1 0 0 0 0 0999 V2000
2.9225 0.8352 -0.1069 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5006 2.3639 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7367 -1.4593 0.2811 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5183 0.7430 -1.2690 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4525 1.6906 -2.7016 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0590 4.1812 -2.6703 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6815 0.7041 0.6115 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2951 -1.4740 2.3882 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7388 -2.5303 2.7253 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3162 -1.0063 0.3740 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0713 -1.9256 -1.9129 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7067 -4.4598 -1.8061 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6003 -5.5661 0.6762 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2648 3.6153 3.1322 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9501 5.1498 1.5426 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8892 0.7838 -1.0919 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1398 1.8430 -2.1665 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9910 3.2521 -1.5914 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5584 1.0299 -0.3833 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6479 3.3842 -0.8600 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6353 -0.3991 -0.0394 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7156 -0.2573 1.0361 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4280 -1.5895 1.2633 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4254 -2.7204 1.4870 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3841 -2.7308 0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5162 4.7254 -0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3687 -0.2558 -0.8467 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4596 -0.0226 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0487 -1.6523 -1.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9692 -2.6903 -0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8487 1.3317 0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0594 -2.3108 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7567 -4.0363 -1.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9455 -3.2766 0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3698 1.8441 1.5434 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6959 2.1019 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6446 -5.0004 -0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7370 -4.6216 0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7376 3.1261 1.9521 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0639 3.3838 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5847 3.8959 1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8725 -0.1889 -1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4388 1.7098 -3.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8282 3.4695 -0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5137 0.3804 0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1838 3.3110 -1.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0955 -0.5849 -1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2874 0.1173 1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0585 -1.8303 0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9381 -3.6861 1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8310 -2.9824 -0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6036 -3.4673 0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4432 4.7864 0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2970 4.8402 0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5818 5.5632 -0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5167 0.7914 -3.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3020 4.0165 -3.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0598 0.4000 -0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9039 -0.7362 2.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4125 -2.4798 3.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7970 -2.9839 1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7101 1.2442 2.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0773 1.7164 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4883 -6.0509 -0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7237 3.9787 -0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7432 -5.4270 -1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3057 -6.4411 0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6923 2.9468 3.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5260 5.3414 2.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 21 1 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 21 1 0 0 0 0
3 25 1 0 0 0 0
4 19 1 0 0 0 0
4 27 1 0 0 0 0
5 17 1 0 0 0 0
5 56 1 0 0 0 0
6 18 1 0 0 0 0
6 57 1 0 0 0 0
7 22 1 0 0 0 0
7 58 1 0 0 0 0
8 23 1 0 0 0 0
8 59 1 0 0 0 0
9 24 1 0 0 0 0
9 60 1 0 0 0 0
10 28 1 0 0 0 0
10 32 1 0 0 0 0
11 29 2 0 0 0 0
12 33 1 0 0 0 0
12 66 1 0 0 0 0
13 38 1 0 0 0 0
13 67 1 0 0 0 0
14 39 1 0 0 0 0
14 68 1 0 0 0 0
15 41 1 0 0 0 0
15 69 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
20 26 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
22 48 1 0 0 0 0
23 24 1 0 0 0 0
23 49 1 0 0 0 0
24 25 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 31 1 0 0 0 0
29 30 1 0 0 0 0
30 32 1 0 0 0 0
30 33 2 0 0 0 0
31 35 2 0 0 0 0
31 36 1 0 0 0 0
32 34 2 0 0 0 0
33 37 1 0 0 0 0
34 38 1 0 0 0 0
34 61 1 0 0 0 0
35 39 1 0 0 0 0
35 62 1 0 0 0 0
36 40 2 0 0 0 0
36 63 1 0 0 0 0
37 38 2 0 0 0 0
37 64 1 0 0 0 0
39 41 2 0 0 0 0
40 41 1 0 0 0 0
40 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
4.2 InChl
InChI=1S/C26H28O15/c1-8-17(32)20(35)24(41-25-21(36)18(33)14(31)7-37-25)26(38-8)40-23-19(34)16-13(30)5-10(27)6-15(16)39-22(23)9-2-3-11(28)12(29)4-9/h2-6,8,14,17-18,20-21,24-33,35-36H,7H2,1H3/t8-,14-,17-,18-,20+,21+,24+,25-,26-/m0/s1
4.3 InChlKey
WRLBRIWXGBKVHQ-BSMATJIKSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)OC5C(C(C(CO5)O)O)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@H](CO5)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
