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
4.8976 -1.0560 -0.7274 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8834 0.9227 0.0983 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9204 0.5899 2.2836 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8598 -2.3423 1.7413 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5700 -2.7312 0.9568 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3850 -1.0019 -1.3246 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6483 -1.9785 -2.4315 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6924 1.8341 -1.2884 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3367 1.2628 0.8854 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5863 -0.0990 -0.4010 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7362 4.5623 0.6215 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0476 3.4063 1.0745 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8387 -4.7716 -0.2742 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6734 -0.7936 2.0461 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2053 -0.9628 1.6295 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6346 -1.3058 0.9663 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9481 -0.4984 0.1882 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2449 -0.7385 -0.3998 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0779 -1.3141 -1.5002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9745 1.3334 -0.9103 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4509 2.6657 -1.4618 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5929 1.4519 -0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6144 1.9695 -0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7834 1.0126 -0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2197 2.2422 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4786 0.8743 -0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0531 3.1999 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3575 3.3410 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8906 0.0104 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5997 2.3594 0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4241 1.1360 0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6639 -1.2447 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8365 -1.2902 -0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2218 -2.3845 0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5670 -2.4756 -0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9522 -3.5701 0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1248 -3.6155 -0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8463 -1.3369 2.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5654 -0.3970 2.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6627 -1.0204 1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9804 -0.9257 -0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3665 0.3514 -0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8446 0.6774 2.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9102 -2.4246 1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2711 -3.0566 0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9416 0.6026 -1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4539 3.4336 -0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4792 2.5825 -1.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8158 3.0183 -2.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9492 -1.3731 -2.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1344 -0.0828 -1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3750 4.0499 -0.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4441 1.1941 0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1949 -0.4137 -1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3111 -2.3653 1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6580 4.5411 0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4793 -2.5053 -1.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5975 -4.4510 1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3888 -5.4562 0.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 17 1 0 0 0 0
2 20 1 0 0 0 0
3 14 1 0 0 0 0
3 43 1 0 0 0 0
4 15 1 0 0 0 0
4 44 1 0 0 0 0
5 16 1 0 0 0 0
5 45 1 0 0 0 0
6 19 1 0 0 0 0
6 50 1 0 0 0 0
7 19 2 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 22 2 0 0 0 0
10 24 1 0 0 0 0
10 29 1 0 0 0 0
11 28 1 0 0 0 0
11 56 1 0 0 0 0
12 30 2 0 0 0 0
13 37 1 0 0 0 0
13 59 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 42 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
23 26 1 0 0 0 0
23 27 2 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 28 2 0 0 0 0
25 30 1 0 0 0 0
26 51 1 0 0 0 0
27 28 1 0 0 0 0
27 52 1 0 0 0 0
29 31 2 0 0 0 0
29 32 1 0 0 0 0
30 31 1 0 0 0 0
31 53 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
33 54 1 0 0 0 0
34 36 2 0 0 0 0
34 55 1 0 0 0 0
35 37 2 0 0 0 0
35 57 1 0 0 0 0
36 37 1 0 0 0 0
36 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4R,5S,6S)-3,4,5-trihydroxy-6-[1-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-oxopropan-2-yl]oxyoxane-2-carboxylic acid
4.2 InChl
InChI=1S/C24H22O13/c1-9(34-24-20(30)18(28)19(29)21(37-24)22(31)32)23(33)35-12-6-13(26)17-14(27)8-15(36-16(17)7-12)10-2-4-11(25)5-3-10/h2-9,18-21,24-26,28-30H,1H3,(H,31,32)/t9?,18-,19-,20+,21?,24+/m1/s1
4.3 InChlKey
RIEOGMJFSBPALR-OQHGGBGKSA-N
4.4 Canonical SMILES
CC(C(=O)OC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)O[C@@H]4[C@H]([C@@H]([C@H](C(O4)C(=O)O)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
