3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
3.4372 -0.0468 0.5499 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5992 0.5632 -1.5428 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5392 -2.1581 -1.1420 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8298 -2.6281 1.6156 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1982 -1.4873 -2.7285 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9195 -0.2108 -0.3511 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7660 -0.1105 3.2058 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2404 0.9790 1.9724 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0118 4.2142 0.1201 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4033 3.6818 0.8610 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2485 -3.5510 0.0173 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2281 -1.9753 -0.6046 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3376 -1.5289 0.8540 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5056 -0.9300 -1.4514 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9721 -1.0775 1.3845 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2026 -0.4868 -0.7866 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0614 -0.5109 2.7982 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4168 1.0595 -1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2147 0.4066 -0.4134 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3672 1.4918 0.6563 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0044 2.0346 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8919 0.6909 -0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2962 2.4051 -0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3257 0.2006 -0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2750 2.5208 0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0871 2.8964 -0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2943 -0.6525 -0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4723 3.3175 -0.8673 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4994 -0.4978 -0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0818 -1.7814 0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4921 -1.4721 -0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0745 -2.7556 0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2796 -2.6008 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7310 -2.9499 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0698 -0.7168 0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1528 -0.0637 -1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2614 -1.9150 1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5148 -1.3427 -0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7075 0.3730 2.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4394 -1.2563 3.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0125 -1.3110 -1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1665 -3.3384 1.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3022 0.8571 -1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6178 -2.2553 -2.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3419 1.9836 0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4009 -0.8444 -1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8468 0.2505 4.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1816 2.9579 -1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9986 3.4079 0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1634 4.3152 -1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6779 0.3782 -1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1552 -1.9193 1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4536 1.6991 2.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9014 4.4622 0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4290 -1.3457 -1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8976 -3.6295 1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9331 -4.2602 0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 12 1 0 0 0 0
3 41 1 0 0 0 0
4 13 1 0 0 0 0
4 42 1 0 0 0 0
5 14 1 0 0 0 0
5 44 1 0 0 0 0
6 19 1 0 0 0 0
6 22 1 0 0 0 0
7 17 1 0 0 0 0
7 47 1 0 0 0 0
8 20 1 0 0 0 0
8 53 1 0 0 0 0
9 26 1 0 0 0 0
9 54 1 0 0 0 0
10 25 2 0 0 0 0
11 33 1 0 0 0 0
11 57 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 15 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 23 2 0 0 0 0
18 24 1 0 0 0 0
19 20 1 0 0 0 0
19 27 1 0 0 0 0
19 43 1 0 0 0 0
20 25 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 25 1 0 0 0 0
21 26 2 0 0 0 0
22 24 2 0 0 0 0
23 26 1 0 0 0 0
23 28 1 0 0 0 0
24 46 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 31 1 0 0 0 0
29 51 1 0 0 0 0
30 32 2 0 0 0 0
30 52 1 0 0 0 0
31 33 2 0 0 0 0
31 55 1 0 0 0 0
32 33 1 0 0 0 0
32 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-6-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C22H24O11/c1-8-11(32-22-20(30)18(28)16(26)13(7-23)33-22)6-12-14(15(8)25)17(27)19(29)21(31-12)9-2-4-10(24)5-3-9/h2-6,13,16,18-26,28-30H,7H2,1H3/t13-,16-,18+,19+,20-,21+,22-/m1/s1
4.3 InChlKey
GYBIQHNQYFKRHI-RIKWPPEDSA-N
4.4 Canonical SMILES
CC1=C(C=C2C(=C1O)C(=O)[C@@H]([C@@H](O2)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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
