3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 80 0 1 0 0 0 0 0999 V2000
-0.0287 -1.7681 0.1590 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4899 1.9254 0.4170 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8358 -1.6570 -1.3128 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0014 -5.8726 0.0203 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3854 -4.4968 2.1510 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2898 1.9245 -1.5840 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4104 -4.3758 -0.7779 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9017 0.6467 -1.4780 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6841 0.4246 1.3958 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2686 0.2675 -2.7444 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4591 -0.4435 2.3435 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2086 2.0866 3.1467 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8732 1.7260 -0.2797 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5538 -1.9495 -0.8002 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8759 -0.9980 -0.0659 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0117 3.6060 1.0875 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3905 -4.5939 0.5243 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8713 -3.8625 0.9828 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1146 -3.8132 -0.5728 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5654 -2.3961 1.2964 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6626 0.4831 -0.7865 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7869 1.1677 0.5749 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5331 1.0974 -1.6136 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4237 1.2551 1.2653 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2859 -2.3436 -0.1889 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2469 1.2170 -0.7962 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8302 -1.6171 1.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5019 2.0378 2.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6141 -0.5950 -0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9742 1.6136 -1.3739 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1257 0.6448 -0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7085 0.9797 -0.9456 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0528 -0.8435 -0.6466 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1990 1.1172 -2.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4081 1.7932 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8435 0.3110 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1424 0.8003 -2.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0668 1.4763 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2087 1.5407 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2084 0.1810 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9363 2.6503 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9340 1.2925 0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2994 2.5248 0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3015 4.8349 1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0582 -4.7901 1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6425 -3.9328 0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5775 -3.9006 -1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1308 -2.3227 2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5190 -0.5974 -0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2150 2.1693 0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8321 2.0776 -2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0313 0.2544 1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9682 -2.2731 0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8594 0.2138 -0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3789 -1.3254 0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4925 -2.1895 2.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1847 1.5640 3.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8251 3.0683 2.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5804 -5.7315 -0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7137 -4.4279 2.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9066 -4.3021 0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0492 1.5983 -1.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3062 -0.4616 1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9965 -0.6076 -2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2766 0.0463 2.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2807 2.5920 3.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6350 0.9762 -3.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9867 2.1934 0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7311 0.4213 -3.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3599 1.6236 1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3888 3.5810 0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9968 1.2001 0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2754 -1.6950 -0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0216 5.5858 1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9050 5.1859 0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5256 4.7637 2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 25 1 0 0 0 0
2 24 1 0 0 0 0
2 26 1 0 0 0 0
3 25 1 0 0 0 0
3 29 1 0 0 0 0
4 17 1 0 0 0 0
4 59 1 0 0 0 0
5 18 1 0 0 0 0
5 60 1 0 0 0 0
6 26 1 0 0 0 0
6 30 1 0 0 0 0
7 19 1 0 0 0 0
7 61 1 0 0 0 0
8 21 1 0 0 0 0
8 62 1 0 0 0 0
9 22 1 0 0 0 0
9 63 1 0 0 0 0
10 23 1 0 0 0 0
10 64 1 0 0 0 0
11 27 1 0 0 0 0
11 65 1 0 0 0 0
12 28 1 0 0 0 0
12 66 1 0 0 0 0
13 31 1 0 0 0 0
13 39 1 0 0 0 0
14 33 2 0 0 0 0
15 40 1 0 0 0 0
15 73 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
18 20 1 0 0 0 0
18 46 1 0 0 0 0
19 25 1 0 0 0 0
19 47 1 0 0 0 0
20 27 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 49 1 0 0 0 0
22 24 1 0 0 0 0
22 50 1 0 0 0 0
23 26 1 0 0 0 0
23 51 1 0 0 0 0
24 28 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
29 31 2 0 0 0 0
29 33 1 0 0 0 0
30 34 2 0 0 0 0
30 35 1 0 0 0 0
31 32 1 0 0 0 0
32 37 2 0 0 0 0
32 38 1 0 0 0 0
33 36 1 0 0 0 0
34 37 1 0 0 0 0
34 67 1 0 0 0 0
35 38 2 0 0 0 0
35 68 1 0 0 0 0
36 39 1 0 0 0 0
36 40 2 0 0 0 0
37 69 1 0 0 0 0
38 70 1 0 0 0 0
39 41 2 0 0 0 0
40 42 1 0 0 0 0
41 43 1 0 0 0 0
41 71 1 0 0 0 0
42 43 2 0 0 0 0
42 72 1 0 0 0 0
44 74 1 0 0 0 0
44 75 1 0 0 0 0
44 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-7-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
4.2 InChl
InChI=1S/C28H32O16/c1-39-12-6-13(31)17-14(7-12)41-25(26(20(17)34)44-28-24(38)22(36)19(33)16(9-30)43-28)10-2-4-11(5-3-10)40-27-23(37)21(35)18(32)15(8-29)42-27/h2-7,15-16,18-19,21-24,27-33,35-38H,8-9H2,1H3/t15-,16-,18-,19-,21+,22+,23-,24-,27-,28+/m1/s1
4.3 InChlKey
KKPKUPKKMALLKG-QDYVESOYSA-N
4.4 Canonical SMILES
COC1=CC(=C2C(=C1)OC(=C(C2=O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)O
4.5 lsomeric SMILES
COC1=CC(=C2C(=C1)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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 |
| 扁茎黄芪 |
Flatstem Milkvetch |
Astragalus complanatus |
| 过江龙 |
Complanate Clubmoss |
Lycopodium complanatum |
| 猫爪草 |
Catclaw Buttercup Root |
Radix Ranunculi Terti |
| 木贼 |
Common Scouring Rush Herb |
Herba Equiseti Hiemalis |
| 沙苑子 |
Flatstem Milkvetch Seed |
Semen Astragali Complati |
7. 相关靶点
8. 相关疾病
