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
4.4400 0.7860 -0.0836 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9358 -1.1601 1.1004 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4757 0.1193 0.2852 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5022 1.9895 -1.6923 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5663 -2.0965 0.6380 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3431 2.7343 -1.6988 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1945 0.1527 2.8237 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2360 0.0569 0.4655 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6625 0.7023 -0.3417 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1840 2.6327 0.9742 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4569 -1.5649 -1.2661 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2289 -2.9045 -1.4988 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7065 1.4330 -0.6491 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1955 0.0177 -0.3404 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2396 1.4172 -1.0853 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2290 -0.7102 0.5938 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7850 -0.5839 0.1084 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6949 2.8275 -1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5922 -1.1354 0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7237 -0.4769 1.7112 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1035 -1.7770 -0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1388 -1.1019 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3554 -0.4602 1.4406 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7353 -1.7603 -0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5872 -1.0837 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3271 -0.8034 -0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5847 0.1719 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1902 -2.0878 -0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6405 -2.0106 -0.9063 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6988 -0.6326 -0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2115 1.3270 0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3233 0.5236 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5814 1.5014 0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0634 1.3629 -1.5393 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7029 2.5940 2.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3468 -0.5515 -1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8387 2.0656 0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1149 0.8673 -2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3316 -0.3219 1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6703 -1.1357 -0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7204 3.3936 -0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2572 3.3696 -2.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7641 -0.7835 0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3832 1.4408 -2.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9269 -2.5330 1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0156 3.6422 -1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7654 -2.3078 -0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3162 0.0493 2.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3923 -2.2560 -1.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6836 -2.9843 -0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4484 0.5537 3.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6347 2.0898 1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3874 -1.2831 -1.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7026 0.8252 -2.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6918 2.3924 -1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1562 1.3865 -1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8988 2.4145 3.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4702 1.8188 2.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1582 3.5639 2.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 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 14 1 0 0 0 0
3 43 1 0 0 0 0
4 13 1 0 0 0 0
4 44 1 0 0 0 0
5 16 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 51 1 0 0 0 0
8 25 1 0 0 0 0
8 27 1 0 0 0 0
9 32 1 0 0 0 0
9 34 1 0 0 0 0
10 33 1 0 0 0 0
10 35 1 0 0 0 0
11 30 1 0 0 0 0
11 53 1 0 0 0 0
12 29 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
15 18 1 0 0 0 0
15 38 1 0 0 0 0
16 17 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 23 1 0 0 0 0
21 24 2 0 0 0 0
21 47 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
25 28 2 0 0 0 0
26 27 1 0 0 0 0
26 29 1 0 0 0 0
26 30 2 0 0 0 0
27 31 2 0 0 0 0
28 29 1 0 0 0 0
28 50 1 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 52 1 0 0 0 0
32 33 2 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-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-6,7-dimethoxychromen-4-one
4.2 InChl
InChI=1S/C23H24O12/c1-31-15-7-14-17(19(28)22(15)32-2)11(26)6-13(33-14)9-3-4-12(10(25)5-9)34-23-21(30)20(29)18(27)16(8-24)35-23/h3-7,16,18,20-21,23-25,27-30H,8H2,1-2H3/t16-,18-,20+,21-,23-/m0/s1
4.3 InChlKey
GLTCTFBPNQJRQT-UTMPCQRGSA-N
4.4 Canonical SMILES
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)O)OC
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
