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
3.0387 -0.4294 0.9185 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9015 1.8997 0.9374 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5039 -2.7591 -0.4631 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0108 -0.3165 -0.1192 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2893 2.0306 -0.5758 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5189 -2.7195 0.9597 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7329 0.9953 0.4281 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0904 5.3174 -0.7923 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4773 -3.9100 -1.0141 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4540 4.7269 -1.0395 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7363 -3.4510 -0.8912 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0078 -4.3240 -2.0832 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9490 -2.5647 0.7454 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0443 -1.6249 0.2672 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6049 -0.3528 -0.3691 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5139 -1.6058 0.2618 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9504 0.8961 0.2214 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4274 0.7666 0.2470 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9315 -2.8095 0.9959 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6594 2.3199 0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5696 1.4563 0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4804 3.6128 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9019 -3.3187 -0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7005 1.8889 0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8773 3.1804 -0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2112 4.0480 -0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5903 -3.1222 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2269 3.6098 -0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0079 1.3996 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3037 2.6126 -0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0412 0.3598 0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4201 -3.7047 -1.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1504 0.3195 -0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9141 -0.5879 1.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1266 -0.6625 -0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8903 -1.5698 1.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9965 -1.6071 0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4251 -1.7181 1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4847 -0.3725 -1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1309 -1.6082 -0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3393 1.0887 1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0382 0.7547 -0.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2885 -3.7623 0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2184 -2.7815 2.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1638 -2.6894 -1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3942 -1.1280 -0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9502 1.8800 -1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6886 0.4531 1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3340 4.2808 -0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7804 -2.0434 0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9172 -3.5870 0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3031 2.9302 -0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8315 5.5073 -1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2774 1.0233 -1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0660 -0.5783 1.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9814 -0.6841 -1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7840 -2.3025 2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3059 -3.8203 -1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6405 -2.4409 0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 14 1 0 0 0 0
3 45 1 0 0 0 0
4 15 1 0 0 0 0
4 46 1 0 0 0 0
5 17 1 0 0 0 0
5 47 1 0 0 0 0
6 19 1 0 0 0 0
6 23 1 0 0 0 0
7 24 1 0 0 0 0
7 29 1 0 0 0 0
8 26 1 0 0 0 0
8 53 1 0 0 0 0
9 23 2 0 0 0 0
10 28 2 0 0 0 0
11 32 1 0 0 0 0
11 58 1 0 0 0 0
12 32 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 19 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 24 2 0 0 0 0
21 48 1 0 0 0 0
22 26 1 0 0 0 0
22 49 1 0 0 0 0
23 27 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 28 1 0 0 0 0
27 32 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 30 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 52 1 0 0 0 0
31 33 2 0 0 0 0
31 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 56 1 0 0 0 0
36 37 1 0 0 0 0
36 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid
4.2 InChl
InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)15-7-14(27)20-13(26)5-12(6-16(20)36-15)35-24-23(33)22(32)21(31)17(37-24)9-34-19(30)8-18(28)29/h1-7,17,21-26,31-33H,8-9H2,(H,28,29)/t17-,21-,22+,23-,24-/m1/s1
4.3 InChlKey
JXWAQRJFONLTSI-ASDZUOGYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)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
