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
2.0484 -0.7445 -0.3732 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4101 -1.1197 1.2650 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7055 -4.4856 0.2555 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2916 -3.0319 -2.1711 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8430 -2.3433 1.8193 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5107 0.3297 -1.0660 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0683 1.2547 -0.0798 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9274 -2.6233 1.1631 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4742 -2.8909 0.6357 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6974 0.9373 -1.0809 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4508 4.2607 0.2910 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6170 3.1286 2.6892 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8380 -3.5031 -0.3035 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6758 -2.4457 -1.0272 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9892 -2.8656 0.7962 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7899 -1.2754 -1.4765 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1746 -1.7092 0.2177 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6195 -0.1373 -2.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7722 -0.5890 0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8883 0.6808 0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9721 -1.4600 0.7858 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2184 -0.8490 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2007 0.4825 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2489 1.6180 0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4033 -1.5873 0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3700 1.0854 -0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9063 1.9374 1.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6675 2.1861 -0.8536 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5715 -0.9822 -0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5551 0.3515 -0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9826 2.8247 1.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7436 3.0735 -0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4012 3.3928 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6102 2.3030 -1.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8146 4.7962 -0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1926 -4.0200 -1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4838 -2.1111 -0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3457 -3.6078 1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0855 -1.6039 -2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5083 -2.1088 -0.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9746 0.6954 -2.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1958 -0.4650 -2.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1502 -5.1367 0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5879 -3.3420 -2.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2850 -1.5496 1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0114 1.0682 -1.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2955 2.1242 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5800 1.5039 2.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1678 1.9434 -1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4981 -1.5497 -0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0144 3.4739 -1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6070 -3.2051 0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1928 2.6427 3.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9384 2.4280 -2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3410 2.9543 -0.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6089 2.6062 -1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6657 5.4654 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0099 5.4042 -1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1543 4.0122 -1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 17 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 43 1 0 0 0 0
4 14 1 0 0 0 0
4 44 1 0 0 0 0
5 15 1 0 0 0 0
5 45 1 0 0 0 0
6 18 1 0 0 0 0
6 46 1 0 0 0 0
7 20 1 0 0 0 0
7 23 1 0 0 0 0
8 21 2 0 0 0 0
9 25 1 0 0 0 0
9 52 1 0 0 0 0
10 30 1 0 0 0 0
10 34 1 0 0 0 0
11 33 1 0 0 0 0
11 35 1 0 0 0 0
12 31 1 0 0 0 0
12 53 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 25 2 0 0 0 0
23 26 2 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
26 47 1 0 0 0 0
27 31 1 0 0 0 0
27 48 1 0 0 0 0
28 32 2 0 0 0 0
28 49 1 0 0 0 0
29 30 2 0 0 0 0
29 50 1 0 0 0 0
31 33 2 0 0 0 0
32 33 1 0 0 0 0
32 51 1 0 0 0 0
34 54 1 0 0 0 0
34 55 1 0 0 0 0
34 56 1 0 0 0 0
35 57 1 0 0 0 0
35 58 1 0 0 0 0
35 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C23H24O12/c1-31-10-6-12(26)16-14(7-10)33-21(9-3-4-13(32-2)11(25)5-9)22(18(16)28)35-23-20(30)19(29)17(27)15(8-24)34-23/h3-7,15,17,19-20,23-27,29-30H,8H2,1-2H3
4.3 InChlKey
AJRPVOZGWVGWPP-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OC4C(C(C(C(O4)CO)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
