3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
3.3661 -0.9853 -0.9023 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2187 1.3303 -0.5501 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9160 -1.1669 1.2202 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3608 -3.5978 0.7348 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8254 0.3991 -0.7923 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3449 0.1775 0.0471 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3855 2.2678 0.2350 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0480 4.8331 -0.0345 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4320 4.1304 0.2823 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8486 -2.8077 -1.8196 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1011 -3.8101 0.7605 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5093 -1.1994 0.9965 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1432 -2.3591 0.0645 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0732 0.1372 0.3972 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6658 -2.2693 -0.3458 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5931 0.0808 0.0221 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3110 -3.3177 -1.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6842 0.5970 -0.2587 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9212 1.7272 -0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0817 1.8227 0.5667 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4128 1.1749 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7174 2.5356 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1116 2.9478 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9119 0.7721 -0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6000 -0.5818 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6105 3.0855 -0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2912 3.4945 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3147 -1.1636 -1.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7263 -1.0849 1.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1556 -2.2485 -0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5673 -2.1699 1.5532 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2820 -2.7517 0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0335 -1.3480 1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7974 -2.3504 -0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2815 0.9656 1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0157 -2.4386 0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0284 -0.1029 0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4710 -4.3338 -1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2609 -3.2183 -1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9069 -3.1778 -2.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7305 0.8381 -1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1010 -0.4223 1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7889 -3.6194 1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5188 -0.2064 -1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0369 1.6298 1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1043 -0.2935 -0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4012 3.8255 -0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2174 -0.7728 -2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1695 -0.6534 2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6139 2.9891 0.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6547 -2.5534 2.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8977 5.0024 0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6374 -2.3300 -2.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0623 -4.0195 1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 19 1 0 0 0 0
3 12 1 0 0 0 0
3 42 1 0 0 0 0
4 13 1 0 0 0 0
4 43 1 0 0 0 0
5 14 1 0 0 0 0
5 44 1 0 0 0 0
6 18 1 0 0 0 0
6 21 1 0 0 0 0
7 20 1 0 0 0 0
7 50 1 0 0 0 0
8 27 1 0 0 0 0
8 52 1 0 0 0 0
9 23 2 0 0 0 0
10 30 1 0 0 0 0
10 53 1 0 0 0 0
11 32 1 0 0 0 0
11 54 1 0 0 0 0
12 13 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 17 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 20 1 0 0 0 0
18 25 1 0 0 0 0
18 41 1 0 0 0 0
19 24 1 0 0 0 0
19 26 2 0 0 0 0
20 23 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 24 2 0 0 0 0
22 23 1 0 0 0 0
22 27 2 0 0 0 0
24 46 1 0 0 0 0
25 28 2 0 0 0 0
25 29 1 0 0 0 0
26 27 1 0 0 0 0
26 47 1 0 0 0 0
28 30 1 0 0 0 0
28 48 1 0 0 0 0
29 31 2 0 0 0 0
29 49 1 0 0 0 0
30 32 2 0 0 0 0
31 32 1 0 0 0 0
31 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C21H22O11/c1-7-15(25)17(27)19(29)21(30-7)31-9-5-12(24)14-13(6-9)32-20(18(28)16(14)26)8-2-3-10(22)11(23)4-8/h2-7,15,17-25,27-29H,1H3/t7-,15-,17+,18+,19+,20-,21+/m0/s1
4.3 InChlKey
HNGAZJABJOAMSW-ZLKJOFSXSA-N
4.4 Canonical 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)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
