3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 76 0 1 0 0 0 0 0999 V2000
3.6836 0.2229 -0.3082 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2859 -2.3012 0.8585 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5359 0.6019 1.1273 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5420 -2.1839 -1.7155 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1864 -2.6424 -1.2176 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3522 -4.0773 -0.1123 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0872 1.1277 -1.2568 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0999 3.6714 -1.6117 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3529 4.2691 1.1443 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4827 0.2278 -0.2979 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6624 -4.4816 0.8808 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5938 -2.8286 1.4437 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6638 5.6290 -0.4088 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2340 -1.0909 0.0130 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2139 -1.9485 -1.2539 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8248 -1.0003 0.6122 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1001 0.3269 -0.2088 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5381 -3.2959 -0.9906 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6745 1.3419 -1.1985 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3913 2.7789 -0.7551 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8085 2.9934 0.7011 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1782 -3.1176 -0.3133 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1911 1.9087 1.5930 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8290 -0.2517 1.9422 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6828 2.0215 3.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0749 -2.4715 -0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6703 -1.2100 -0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7620 -3.5592 -0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9598 -1.0380 -0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6373 -2.1248 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9189 0.2407 -0.2880 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4654 -0.4869 0.9389 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0436 -3.3892 0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9681 -1.9090 0.9299 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3854 1.6811 -0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1244 2.1509 -1.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0759 2.5380 0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5539 3.4777 -1.4355 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5053 3.8647 0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2444 4.3346 -0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9006 -1.5504 0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6872 -1.4082 -2.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1626 -0.4522 -0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5725 -0.6314 -0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4441 -3.8489 -1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2758 1.1830 -2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3237 3.0046 -0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9022 2.9907 0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8711 -4.1066 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0994 2.0088 1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5007 -0.7324 2.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8283 -0.2655 2.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1325 0.7905 1.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7706 1.9021 3.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2501 1.2223 3.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4128 2.9830 3.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4806 -2.7211 -2.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9395 -4.9540 -0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2356 0.2410 -1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8005 3.5043 -2.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3829 4.2828 1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1340 -0.3658 -1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3130 -4.5491 -0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2630 -0.2658 -1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5611 -0.4943 0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1288 -0.0400 1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3735 1.4957 -2.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4914 2.1947 1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5674 -4.2625 1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1293 3.8379 -2.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2555 4.5230 1.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3618 6.0765 0.4003 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 16 1 0 0 0 0
2 22 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 57 1 0 0 0 0
5 22 1 0 0 0 0
5 26 1 0 0 0 0
6 18 1 0 0 0 0
6 58 1 0 0 0 0
7 19 1 0 0 0 0
7 59 1 0 0 0 0
8 20 1 0 0 0 0
8 60 1 0 0 0 0
9 21 1 0 0 0 0
9 61 1 0 0 0 0
10 29 1 0 0 0 0
10 31 1 0 0 0 0
11 33 1 0 0 0 0
11 69 1 0 0 0 0
12 34 2 0 0 0 0
13 40 1 0 0 0 0
13 72 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
15 18 1 0 0 0 0
15 42 1 0 0 0 0
16 24 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 0 0 0 0
18 22 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 47 1 0 0 0 0
21 23 1 0 0 0 0
21 48 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
24 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 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 33 1 0 0 0 0
28 63 1 0 0 0 0
29 30 1 0 0 0 0
30 33 2 0 0 0 0
30 34 1 0 0 0 0
31 32 1 0 0 0 0
31 35 1 0 0 0 0
31 64 1 0 0 0 0
32 34 1 0 0 0 0
32 65 1 0 0 0 0
32 66 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 67 1 0 0 0 0
37 39 2 0 0 0 0
37 68 1 0 0 0 0
38 40 2 0 0 0 0
38 70 1 0 0 0 0
39 40 1 0 0 0 0
39 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-7-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C27H32O13/c1-10-20(31)21(32)23(34)27(36-10)40-25-11(2)37-26(24(35)22(25)33)38-14-7-15(29)19-16(30)9-17(39-18(19)8-14)12-3-5-13(28)6-4-12/h3-8,10-11,17,20-29,31-35H,9H2,1-2H3/t10-,11-,17-,20-,21+,22-,23+,24+,25-,26-,27-/m0/s1
4.3 InChlKey
GMODIFKFVPHXSZ-SMDKYWQWSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](O[C@H]([C@@H]([C@@H]2O)O)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)C)O)O)O
4.5 lsomeric SMILES
-
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
