3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
4.4785 -0.6737 -0.6177 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6445 0.5010 0.3247 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1167 3.0709 0.0865 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9486 0.8408 1.6614 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0581 1.7176 -2.1028 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1085 0.3250 0.1102 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1773 1.7591 0.3587 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5385 -3.7197 -0.2156 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5054 -2.4687 -0.3125 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0697 -3.7241 -0.3282 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8380 2.8910 0.2059 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3031 1.9195 0.2992 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2002 0.6913 0.4575 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3344 1.7430 -0.8714 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3451 -0.5820 0.5177 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5708 0.4252 -0.7534 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2009 -1.8455 0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4913 -0.2273 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2479 0.4048 0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5698 -1.6127 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9173 -0.3517 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8378 -1.7341 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4057 -2.3712 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0815 -2.5073 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2844 -0.3990 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3484 -1.7365 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4770 0.4611 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4341 0.2635 1.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6495 1.4750 -0.8951 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5638 1.0797 1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7795 2.2913 -0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7366 2.0935 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7452 2.0921 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9170 0.6443 -0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6498 2.5982 -0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7383 -0.5907 1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0294 0.2583 -1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8057 -1.9150 -0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8673 -1.8727 1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5640 -2.7366 0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5224 3.8334 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3229 0.8530 2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4087 1.6636 -2.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5297 -2.1208 0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7600 2.0199 0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3308 -4.1414 -0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3145 -0.5165 1.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9142 1.6412 -1.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2555 -3.4036 -0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3052 0.9223 1.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9024 3.0776 -1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7944 3.5370 -0.5200 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 18 1 0 0 0 0
3 12 1 0 0 0 0
3 41 1 0 0 0 0
4 13 1 0 0 0 0
4 42 1 0 0 0 0
5 14 1 0 0 0 0
5 43 1 0 0 0 0
6 21 1 0 0 0 0
6 25 1 0 0 0 0
7 19 1 0 0 0 0
7 45 1 0 0 0 0
8 23 1 0 0 0 0
8 46 1 0 0 0 0
9 26 1 0 0 0 0
9 49 1 0 0 0 0
10 24 2 0 0 0 0
11 32 1 0 0 0 0
11 52 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 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
20 23 2 0 0 0 0
20 44 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 26 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 47 1 0 0 0 0
29 31 2 0 0 0 0
29 48 1 0 0 0 0
30 32 2 0 0 0 0
30 50 1 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
3,5,8-trihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C21H20O11/c1-7-13(24)16(27)18(29)21(30-7)31-11-6-10(23)12-15(26)17(28)19(32-20(12)14(11)25)8-2-4-9(22)5-3-8/h2-7,13,16,18,21-25,27-29H,1H3/t7-,13-,16+,18+,21-/m0/s1
4.3 InChlKey
CIAXXTSXVCLEJK-JOEVVYSCSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2=C(C3=C(C(=C2)O)C(=O)C(=C(O3)C4=CC=C(C=C4)O)O)O)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C3=C(C(=C2)O)C(=O)C(=C(O3)C4=CC=C(C=C4)O)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
