3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
3.4775 0.5809 -0.5372 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8907 -1.6740 -0.4164 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3832 -0.2504 0.4225 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3903 2.4546 0.6537 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2547 -2.1879 1.0518 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4301 3.1184 -0.6811 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2750 -0.8774 1.7074 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2395 -0.9367 -1.9000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4129 1.7861 0.0752 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0197 0.0734 0.6992 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6965 1.3945 0.0011 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1170 -1.0534 0.1966 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1924 1.6753 0.0395 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6481 -0.6303 0.1952 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8314 2.9284 -0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4061 -0.8247 0.5145 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5455 -1.4744 -0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2054 -1.0719 -0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4880 -0.1387 1.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5919 -1.0623 0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6743 -0.9199 -0.8124 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7830 -1.2803 0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9349 -1.4615 -1.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7445 -0.1265 0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4422 -1.2643 -1.8780 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9192 -0.8212 0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8006 1.2102 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1523 -0.1782 0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0336 1.8533 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2095 1.1591 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9388 0.1744 1.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0571 1.3458 -1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4328 -1.3667 -0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8456 1.8147 1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3086 -0.4941 1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1026 2.8281 -1.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3126 3.8224 -0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9285 0.4897 0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3737 3.2279 0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6589 -2.8794 0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5620 -1.8653 0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9786 -0.0856 2.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2319 0.8912 1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2468 -1.3042 1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5275 -1.6122 -2.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0062 2.3185 -1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8997 -1.2740 -2.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8905 -1.8632 0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8966 1.7660 -0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0610 -0.7302 0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0720 2.8947 -0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1174 1.1573 0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 17 1 0 0 0 0
3 10 1 0 0 0 0
3 38 1 0 0 0 0
4 11 1 0 0 0 0
4 39 1 0 0 0 0
5 12 1 0 0 0 0
5 40 1 0 0 0 0
6 15 1 0 0 0 0
6 46 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 21 2 0 0 0 0
9 30 1 0 0 0 0
9 52 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 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 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 19 1 0 0 0 0
16 21 1 0 0 0 0
16 24 1 0 0 0 0
16 41 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
18 25 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 22 1 0 0 0 0
22 44 1 0 0 0 0
23 25 2 0 0 0 0
23 45 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 47 1 0 0 0 0
26 28 1 0 0 0 0
26 48 1 0 0 0 0
27 29 2 0 0 0 0
27 49 1 0 0 0 0
28 30 2 0 0 0 0
28 50 1 0 0 0 0
29 30 1 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(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/C21H22O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,14,16,18-23,25-27H,8-9H2/t14?,16-,18-,19+,20-,21-/m1/s1
4.3 InChlKey
KKJXSJGKUZBVIH-RGHIGTIISA-N
4.4 Canonical SMILES
C1C(C(=O)C2=C(O1)C=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O
4.5 lsomeric SMILES
C1C(C(=O)C2=C(O1)C=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 大豆 |
Soybean |
Glycine max |
7. 相关靶点
8. 相关疾病
