3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
-1.8871 -0.7060 1.4841 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4452 -0.0615 -0.2870 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6404 -1.6728 -0.7684 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5095 1.1546 -1.1356 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1531 1.8574 1.1905 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1995 0.4581 -0.1799 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4565 -2.5843 0.0671 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3853 -4.3251 0.0894 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5496 -1.3365 0.4879 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8049 -2.6162 -0.1776 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2464 4.6964 2.0666 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6685 6.1697 -0.2183 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3977 0.3715 -0.7075 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9044 -0.8204 0.1055 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4423 1.2325 0.1205 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3329 0.3804 0.7343 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7212 -1.5819 0.7189 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8757 -0.2114 0.2036 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8442 0.6386 -0.6205 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1814 -2.6929 1.6586 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2679 -1.6663 0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5292 2.1184 -0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7169 -1.9291 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5992 -0.8509 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9593 -1.8426 -0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2025 -3.2391 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5293 2.7397 0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2401 2.8579 -1.6563 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9752 -1.0838 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5781 -3.4658 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4631 -2.3904 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2407 4.1006 0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6017 -2.7574 -1.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9511 4.2187 -1.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9515 4.8401 -0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8952 0.0097 -1.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5274 -0.4281 0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0309 2.0286 -0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8076 1.0128 1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1271 -2.0488 -0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9661 0.0017 1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7888 0.3485 -1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7682 -2.2844 2.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3165 -3.1975 2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7858 -3.4393 1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1591 1.9064 -1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5323 2.4477 1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7645 2.1711 1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2353 2.3881 -2.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6631 -0.2440 -0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9635 -4.4823 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7273 4.7828 -2.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1136 -3.7349 -1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5358 -2.3199 -2.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6574 -2.8881 -1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4558 -4.0521 0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2670 -1.7620 -0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4651 4.0315 2.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4939 6.5154 -1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 14 1 0 0 0 0
3 25 1 0 0 0 0
4 13 1 0 0 0 0
4 46 1 0 0 0 0
5 15 1 0 0 0 0
5 47 1 0 0 0 0
6 19 1 0 0 0 0
6 24 1 0 0 0 0
7 21 2 0 0 0 0
8 26 1 0 0 0 0
8 56 1 0 0 0 0
9 25 2 0 0 0 0
10 31 1 0 0 0 0
10 57 1 0 0 0 0
11 32 1 0 0 0 0
11 58 1 0 0 0 0
12 35 1 0 0 0 0
12 59 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
17 20 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
18 41 1 0 0 0 0
19 22 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 23 1 0 0 0 0
22 27 2 0 0 0 0
22 28 1 0 0 0 0
23 24 1 0 0 0 0
23 26 2 0 0 0 0
24 29 2 0 0 0 0
25 33 1 0 0 0 0
26 30 1 0 0 0 0
27 32 1 0 0 0 0
27 48 1 0 0 0 0
28 34 2 0 0 0 0
28 49 1 0 0 0 0
29 31 1 0 0 0 0
29 50 1 0 0 0 0
30 31 2 0 0 0 0
30 51 1 0 0 0 0
32 35 2 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
33 55 1 0 0 0 0
34 35 1 0 0 0 0
34 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4S,5R,6S)-6-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate
4.2 InChl
InChI=1S/C23H24O12/c1-8-20(33-9(2)24)18(30)19(31)23(32-8)35-22-17(29)16-14(28)6-11(25)7-15(16)34-21(22)10-3-4-12(26)13(27)5-10/h3-8,18-23,25-28,30-31H,1-2H3/t8-,18-,19+,20-,21+,22-,23-/m0/s1
4.3 InChlKey
ZAFYNBZYABCDCS-ISDRKOKUSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)OC(=O)C
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)OC(=O)C
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
