3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
3.3206 0.7123 0.3950 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5307 -0.2498 -1.5784 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9308 1.6197 -1.3397 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6770 1.6270 1.5397 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1911 -0.4425 -2.5234 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0592 0.2228 -0.4928 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7926 0.9629 3.0810 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4906 -2.1644 0.9045 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3439 -3.8572 0.5993 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1745 -3.5357 1.1510 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4728 3.3130 -0.1428 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0048 0.8018 -0.6227 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5786 1.5605 0.6342 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8033 0.4907 -1.5154 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4011 0.8612 1.3176 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6569 -0.1220 -0.7111 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8825 1.6618 2.5080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2933 -0.5034 -0.3800 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3973 -0.7770 -1.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2887 -1.4164 0.8475 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9441 -0.5714 -0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9149 -1.8513 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2195 -0.0294 -1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1341 -2.3867 0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4172 -2.0634 -0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2624 -2.6040 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4123 0.5192 -0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3684 0.5653 -1.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4809 1.4081 0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3978 1.5048 -1.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5102 2.3475 0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4687 2.3960 -0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5415 -0.1190 -0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3122 2.5902 0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4706 1.3977 -2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6900 -0.1351 1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9522 -1.1164 -0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6511 1.7905 3.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5216 2.6489 2.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6741 1.8104 -0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9158 0.7180 1.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4921 -1.2554 -2.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4185 -1.1012 -1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1603 -0.8741 1.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2088 0.9722 -1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3255 -2.6601 -0.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1196 0.8478 2.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3268 -0.1225 -2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7379 1.3931 1.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6179 -2.6016 0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1384 1.5322 -2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5587 3.0408 1.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5125 -4.1327 0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0433 3.2040 -0.9230 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 19 1 0 0 0 0
3 12 1 0 0 0 0
3 40 1 0 0 0 0
4 13 1 0 0 0 0
4 41 1 0 0 0 0
5 14 1 0 0 0 0
5 42 1 0 0 0 0
6 18 1 0 0 0 0
6 21 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 50 1 0 0 0 0
9 26 1 0 0 0 0
9 53 1 0 0 0 0
10 24 2 0 0 0 0
11 32 1 0 0 0 0
11 54 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
18 27 1 0 0 0 0
18 43 1 0 0 0 0
19 23 1 0 0 0 0
19 25 2 0 0 0 0
20 24 1 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 1 0 0 0 0
22 26 2 0 0 0 0
23 45 1 0 0 0 0
25 26 1 0 0 0 0
25 46 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 48 1 0 0 0 0
29 31 2 0 0 0 0
29 49 1 0 0 0 0
30 32 2 0 0 0 0
30 51 1 0 0 0 0
31 32 1 0 0 0 0
31 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-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/C21H22O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17-25,27-29H,7H2/t13-,15-,17+,18+,19-,20-,21-/m1/s1
4.3 InChlKey
UDIXYHJHYVDNOG-JUIPTLLLSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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
