3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
-3.1257 1.3720 -0.5919 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9822 -0.8066 0.3380 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1207 0.3856 -0.0734 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9298 2.3889 1.5742 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3073 0.3894 -2.1843 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6668 0.0918 0.0287 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5956 -2.1373 0.1611 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0305 -4.4804 0.2027 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5615 -3.9132 0.0505 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6599 3.8070 -0.4980 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7228 0.4392 0.2021 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3026 1.8971 0.3924 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9416 -0.2112 -0.9409 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7760 1.9933 0.5214 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4380 -0.0158 -0.7543 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2962 3.4415 0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9587 -0.3811 0.4420 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6971 -1.2747 0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3462 -1.6585 -0.3050 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6781 -0.8519 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9162 -2.2281 0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3021 -2.7184 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6330 -0.3768 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4542 -2.6481 0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9491 0.7403 0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1474 -3.1298 0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6207 1.3310 1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1884 1.1802 -1.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5314 2.3618 1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0990 2.2110 -1.3425 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7706 2.8018 -0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5612 -0.1168 1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6647 2.5019 -0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2010 -1.2745 -0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4404 1.5090 1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9343 -0.3352 -1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5689 3.9718 -0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2036 3.4784 0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7186 3.9788 1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9203 -0.5765 1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3585 -0.5491 -0.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5918 1.8784 2.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8372 -0.0863 -2.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3939 -1.5179 -1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8070 0.6953 0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2875 -3.3431 0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4454 0.9992 2.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6675 0.7406 -1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8398 -2.9021 -0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0517 2.8180 1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2749 2.5463 -2.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9724 -4.7013 0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7011 3.9823 -1.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
2 18 1 0 0 0 0
3 11 1 0 0 0 0
3 41 1 0 0 0 0
4 12 1 0 0 0 0
4 42 1 0 0 0 0
5 13 1 0 0 0 0
5 43 1 0 0 0 0
6 17 1 0 0 0 0
6 20 1 0 0 0 0
7 19 1 0 0 0 0
7 49 1 0 0 0 0
8 26 1 0 0 0 0
8 52 1 0 0 0 0
9 22 2 0 0 0 0
10 31 1 0 0 0 0
10 53 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
17 25 1 0 0 0 0
17 40 1 0 0 0 0
18 23 1 0 0 0 0
18 24 2 0 0 0 0
19 22 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 23 2 0 0 0 0
21 22 1 0 0 0 0
21 26 2 0 0 0 0
23 45 1 0 0 0 0
24 26 1 0 0 0 0
24 46 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
27 29 1 0 0 0 0
27 47 1 0 0 0 0
28 30 2 0 0 0 0
28 48 1 0 0 0 0
29 31 2 0 0 0 0
29 50 1 0 0 0 0
30 31 1 0 0 0 0
30 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C21H22O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17-24,26-28H,1H3/t8-,15-,17+,18-,19+,20+,21-/m0/s1
4.3 InChlKey
YNPUJIONBZSHJT-RGFFTFQBSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(C(C3=O)O)C4=CC=C(C=C4)O)O)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)O[C@@H]([C@H](C3=O)O)C4=CC=C(C=C4)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
