3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
2.6818 -1.1509 -0.2386 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1480 0.7639 1.8454 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1053 -0.9870 0.4900 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1170 -5.1310 -0.2385 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2064 0.1425 1.4041 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9794 2.2580 -0.2248 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3933 -0.7657 -1.8126 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9056 1.1901 2.6234 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7753 1.8392 -2.0411 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5111 2.1987 0.6046 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7451 1.0062 0.4969 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6773 0.2668 -0.4720 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3139 0.5090 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2768 -0.9877 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4406 -1.7201 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0974 0.7968 -0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9452 -1.6658 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3877 -3.1115 -0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0144 0.2235 0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4856 1.8582 -1.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9984 -3.0539 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1681 -3.7765 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3195 0.7115 0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7907 2.3463 -1.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7076 1.7728 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7708 -0.5767 -0.6661 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0199 0.1529 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8254 0.6605 -1.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3867 0.3328 1.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5587 1.0205 1.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9976 1.3482 -1.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3642 1.5282 0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7872 2.0898 0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3245 0.4126 -1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1041 0.9553 -0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3017 0.8130 1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3004 -3.6714 -0.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5482 1.2639 2.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7192 -0.5979 1.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7797 2.3149 -1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9497 -3.5731 0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0796 3.1740 -1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0148 -5.4670 -0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7635 -0.5764 1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0656 2.9899 -0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5448 0.5241 -2.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7789 -0.0513 1.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2324 0.7741 3.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3659 1.6202 -2.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6015 2.2248 1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 38 1 0 0 0 0
3 17 1 0 0 0 0
3 26 1 0 0 0 0
4 22 1 0 0 0 0
4 43 1 0 0 0 0
5 23 1 0 0 0 0
5 44 1 0 0 0 0
6 25 1 0 0 0 0
6 45 1 0 0 0 0
7 26 2 0 0 0 0
8 30 1 0 0 0 0
8 48 1 0 0 0 0
9 31 1 0 0 0 0
9 49 1 0 0 0 0
10 32 1 0 0 0 0
10 50 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
12 16 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 2 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 21 2 0 0 0 0
18 22 2 0 0 0 0
18 37 1 0 0 0 0
19 23 1 0 0 0 0
19 39 1 0 0 0 0
20 24 2 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
21 41 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 42 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 31 1 0 0 0 0
28 46 1 0 0 0 0
29 30 2 0 0 0 0
29 47 1 0 0 0 0
30 32 1 0 0 0 0
31 32 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-5-yl] 3,4,5-trihydroxybenzoate
4.2 InChl
InChI=1S/C22H18O10/c23-11-6-18-12(8-17(28)21(31-18)9-1-2-13(24)14(25)3-9)19(7-11)32-22(30)10-4-15(26)20(29)16(27)5-10/h1-7,17,21,23-29H,8H2
4.3 InChlKey
LVJJFMLUMNSUFN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(C(OC2=C1C(=CC(=C2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)C4=CC(=C(C=C4)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
