3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 1 0 0 0 0 0999 V2000
3.4243 0.2467 0.7195 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7174 2.0908 -0.5229 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7224 -0.8523 1.8721 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0636 1.9913 1.4804 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4090 2.9285 -0.7700 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1508 -2.6579 1.1973 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9232 1.1663 -0.0787 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5636 -0.4608 -3.9069 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2520 -1.3819 1.4805 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9904 -0.9153 -3.5810 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3625 -0.6620 -2.1514 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7469 -4.3298 -0.8216 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0125 -2.3689 0.2982 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6793 -1.1247 2.2577 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5032 1.4698 2.8212 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6537 0.0650 1.6534 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1355 1.1945 0.7428 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4726 -0.6757 1.0217 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9692 2.0682 0.2807 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8135 1.2190 -0.2479 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8996 -1.7311 1.9623 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5811 1.5091 -1.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3817 1.6183 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6236 0.8073 -2.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7756 1.0238 -0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8194 -2.3653 1.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7316 0.3233 -2.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4675 0.2119 -2.7263 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1743 -3.4469 0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9663 -0.2926 -2.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0869 0.5776 -0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1814 -0.1167 -1.6965 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2441 0.8083 0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2982 -3.2857 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9260 -0.2757 0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6575 2.1101 0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0214 -0.0580 1.7238 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7530 2.3278 1.4538 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4349 1.2438 2.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3683 0.4740 2.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6900 0.7956 -0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7850 -1.1709 0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6273 2.7155 1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1207 0.7185 -1.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2979 -1.2875 2.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6990 -2.3077 2.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9741 -1.2310 1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5952 2.3744 2.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7170 2.3725 -1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3518 2.1647 0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5497 0.7324 -2.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6889 -3.4704 -0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3123 -4.3967 0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2944 -0.8374 -4.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6033 -1.2934 0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1387 2.9662 0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1735 -1.1039 -2.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0648 3.3471 1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7050 -4.2528 -1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2546 -1.9448 1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6423 2.4290 2.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 20 1 0 0 0 0
2 20 1 0 0 0 0
2 22 1 0 0 0 0
3 16 1 0 0 0 0
3 47 1 0 0 0 0
4 17 1 0 0 0 0
4 48 1 0 0 0 0
5 19 1 0 0 0 0
5 49 1 0 0 0 0
6 21 1 0 0 0 0
6 26 1 0 0 0 0
7 25 1 0 0 0 0
7 31 1 0 0 0 0
8 28 1 0 0 0 0
8 54 1 0 0 0 0
9 26 2 0 0 0 0
10 30 2 0 0 0 0
11 32 1 0 0 0 0
11 57 1 0 0 0 0
12 34 1 0 0 0 0
12 59 1 0 0 0 0
13 34 2 0 0 0 0
14 37 1 0 0 0 0
14 60 1 0 0 0 0
15 39 1 0 0 0 0
15 61 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
17 19 1 0 0 0 0
17 41 1 0 0 0 0
18 21 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
23 50 1 0 0 0 0
24 28 1 0 0 0 0
24 51 1 0 0 0 0
25 27 1 0 0 0 0
26 29 1 0 0 0 0
27 28 2 0 0 0 0
27 30 1 0 0 0 0
29 34 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 32 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 35 2 0 0 0 0
33 36 1 0 0 0 0
35 37 1 0 0 0 0
35 55 1 0 0 0 0
36 38 2 0 0 0 0
36 56 1 0 0 0 0
37 39 2 0 0 0 0
38 39 1 0 0 0 0
38 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
4.2 InChl
InChI=1S/C24H22O15/c25-10-2-1-8(3-11(10)26)23-21(34)19(32)17-12(27)4-9(5-13(17)38-23)37-24-22(35)20(33)18(31)14(39-24)7-36-16(30)6-15(28)29/h1-5,14,18,20,22,24-27,31,33-35H,6-7H2,(H,28,29)/t14-,18-,20+,22-,24-/m1/s1
4.3 InChlKey
GCBLCUVXMBGCQO-ZQIGZIPLSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1C2=C(C(=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)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
