3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
3.4226 0.0899 -0.3203 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5749 -2.0726 -0.5418 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7641 1.3792 0.4452 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2911 -1.2570 -0.6172 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1235 -3.1149 0.1108 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7318 2.6601 0.3672 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7360 -0.6992 -1.9877 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8449 -1.5119 2.7063 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8498 4.8024 -0.4893 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1664 -0.7301 1.8335 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0542 0.9081 0.1328 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7965 0.5691 -0.2171 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0891 -0.9038 0.0691 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3973 0.9500 0.2725 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9467 -1.7986 -0.4120 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5916 -1.2732 0.0618 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0372 2.3831 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2850 -1.7489 -0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4039 -1.3816 -1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8478 -1.7875 1.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9160 -1.0532 -0.9471 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3528 -1.0918 0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4718 -1.4590 1.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2524 3.9169 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7511 -0.7370 0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6119 -0.3786 -0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8685 4.0656 0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0421 -0.3910 -1.6935 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0359 -0.0422 -0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0033 -1.0481 -0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4239 1.2843 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3527 -0.7289 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7732 1.6035 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7377 0.5969 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8930 0.7571 -1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2809 -1.0696 1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3233 0.8596 1.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9619 -1.8825 -1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5275 -1.3678 1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0453 2.4952 -1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7471 3.0902 0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6816 1.2239 1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9930 -0.6640 -0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9982 -3.4268 -0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7471 -1.3517 -2.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5297 -2.0921 1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8900 3.9375 1.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2037 3.3308 0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4917 5.0670 0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5706 -0.1526 -2.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0862 -1.7852 3.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7191 -2.0865 -0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6840 2.0803 -0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0942 -1.5223 -0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0670 2.6380 0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5797 0.0917 0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 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 42 1 0 0 0 0
4 13 1 0 0 0 0
4 43 1 0 0 0 0
5 15 1 0 0 0 0
5 44 1 0 0 0 0
6 17 1 0 0 0 0
6 24 1 0 0 0 0
7 21 1 0 0 0 0
7 28 1 0 0 0 0
8 23 1 0 0 0 0
8 51 1 0 0 0 0
9 24 2 0 0 0 0
10 25 2 0 0 0 0
11 34 1 0 0 0 0
11 56 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
19 45 1 0 0 0 0
20 23 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 25 1 0 0 0 0
24 27 1 0 0 0 0
25 26 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 52 1 0 0 0 0
31 33 2 0 0 0 0
31 53 1 0 0 0 0
32 34 2 0 0 0 0
32 54 1 0 0 0 0
33 34 1 0 0 0 0
33 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C23H22O11/c1-10(24)31-9-17-20(28)21(29)22(30)23(34-17)33-13-6-15(26)18-16(7-13)32-8-14(19(18)27)11-2-4-12(25)5-3-11/h2-8,17,20-23,25-26,28-30H,9H2,1H3/t17-,20-,21+,22-,23-/m1/s1
4.3 InChlKey
DXWGBJJLEDQBKS-LDBVRRDLSA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)O)O)O)O
4.5 lsomeric SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 淡豆豉 |
Fermented Soybean |
Semen Sojae Praeparata |
7. 相关靶点
8. 相关疾病
