3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
2.8816 0.7588 -0.3184 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5478 -0.5796 0.0493 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2692 -4.0553 0.0436 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1354 -1.3153 -0.3847 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3833 4.2736 2.5457 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9580 4.6117 -2.0396 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7394 -2.3126 1.5525 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8605 5.6843 0.5115 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1906 0.8075 -0.7590 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4156 -3.8944 0.1211 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6499 -1.5446 -0.6671 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8466 -0.4808 0.3196 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4686 0.6267 -0.5426 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5074 -1.8145 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9959 -1.6703 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8454 1.9812 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5890 -0.4125 -0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8111 -2.8095 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9793 -0.2940 -0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2226 2.6856 -1.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8983 2.5150 1.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1981 -2.6904 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7821 -1.4326 -0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2210 -1.5412 0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3255 3.7600 1.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3503 3.9307 -1.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2990 4.4680 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6585 -1.5419 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3610 -2.7283 0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2478 -0.3561 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5984 -0.3567 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7115 -2.7292 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3302 -1.5433 -0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9999 -0.2650 1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3185 0.3897 -1.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1220 -2.2048 -0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3010 -2.5657 0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4310 0.6898 -0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1809 2.2677 -2.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3937 1.9731 1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8308 -3.5741 -0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9833 -4.7154 0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3657 -0.3743 -0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8767 -3.6518 0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6914 0.5768 -0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8508 3.6460 3.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8974 4.0874 -2.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2451 6.0232 -0.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5322 1.5230 -0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8256 -4.6091 0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9902 -2.4515 -0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 17 1 0 0 0 0
2 12 1 0 0 0 0
2 24 1 0 0 0 0
3 18 1 0 0 0 0
3 42 1 0 0 0 0
4 23 1 0 0 0 0
4 43 1 0 0 0 0
5 25 1 0 0 0 0
5 46 1 0 0 0 0
6 26 1 0 0 0 0
6 47 1 0 0 0 0
7 24 2 0 0 0 0
8 27 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 33 1 0 0 0 0
11 51 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 19 2 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 38 1 0 0 0 0
20 26 1 0 0 0 0
20 39 1 0 0 0 0
21 25 2 0 0 0 0
21 40 1 0 0 0 0
22 23 2 0 0 0 0
22 41 1 0 0 0 0
24 28 1 0 0 0 0
25 27 1 0 0 0 0
26 27 2 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 32 1 0 0 0 0
29 44 1 0 0 0 0
30 31 2 0 0 0 0
30 45 1 0 0 0 0
31 33 1 0 0 0 0
32 33 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
4.2 InChl
InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m0/s1
4.3 InChlKey
WMBWREPUVVBILR-GHTZIAJQSA-N
4.4 Canonical SMILES
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
4.5 lsomeric SMILES
C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)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
