3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 1 0 0 0 0 0999 V2000
0.7926 -1.7608 0.4183 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4821 -0.5457 1.4734 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6286 -5.1895 -0.8585 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7284 -5.3134 1.1242 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2126 -2.7699 1.2152 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4221 -1.5029 -1.1893 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2059 2.6909 -0.2691 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0814 0.3148 2.1240 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6528 -2.1032 -1.2291 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0285 2.0558 2.0013 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2242 5.9569 -0.5832 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9130 0.3313 -1.4969 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3422 -1.2735 1.3038 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9069 -4.1591 0.0859 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4066 -4.1362 0.3819 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4447 -2.8148 -0.4812 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7913 -2.9004 1.1953 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2021 -1.6281 0.5862 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0678 -2.7736 -0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9752 0.6440 0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6731 1.4732 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6016 1.0288 1.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1064 2.3158 0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7541 -1.2999 -1.4219 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9388 3.0827 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0459 1.1745 -0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1762 2.7666 1.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4932 4.3081 -0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9266 0.0709 -1.9539 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1345 1.5987 0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2579 0.4668 -1.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6198 3.9923 0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7869 4.7617 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4339 1.3156 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5574 0.1836 -1.8493 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6455 0.6080 -1.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0601 0.7403 -1.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1859 0.2104 -0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4327 0.0907 -1.5026 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9753 -0.1573 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4983 -0.4104 -0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0410 -0.6585 1.1561 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3024 -0.7850 0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3626 -4.3961 1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9858 -4.1926 -0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9163 -2.6160 -1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4693 -3.0111 2.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6668 -1.4373 -0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5733 -2.9153 0.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3943 -3.5489 -1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3279 -5.3605 -0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2411 -5.2837 1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5181 -2.6569 0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1456 4.9043 -1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1175 0.5234 -2.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9855 2.1512 1.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4213 0.1380 -2.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6169 4.3502 0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2774 1.6488 0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7086 -0.3668 -2.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1911 1.7411 -2.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6287 1.2114 2.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5215 6.3538 -1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8726 -0.1642 -2.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5973 0.3787 -2.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0043 -0.0515 0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4761 -0.5041 -1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8830 -0.9454 2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1380 -1.2922 0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 14 1 0 0 0 0
3 51 1 0 0 0 0
4 15 1 0 0 0 0
4 52 1 0 0 0 0
5 17 1 0 0 0 0
5 53 1 0 0 0 0
6 19 1 0 0 0 0
6 24 1 0 0 0 0
7 21 1 0 0 0 0
7 25 1 0 0 0 0
8 22 2 0 0 0 0
9 24 2 0 0 0 0
10 27 1 0 0 0 0
10 62 1 0 0 0 0
11 33 1 0 0 0 0
11 63 1 0 0 0 0
12 36 1 0 0 0 0
12 64 1 0 0 0 0
13 43 1 0 0 0 0
13 69 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 45 1 0 0 0 0
16 19 1 0 0 0 0
16 46 1 0 0 0 0
17 18 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 26 1 0 0 0 0
22 23 1 0 0 0 0
23 25 1 0 0 0 0
23 27 2 0 0 0 0
24 29 1 0 0 0 0
25 28 2 0 0 0 0
26 30 2 0 0 0 0
26 31 1 0 0 0 0
27 32 1 0 0 0 0
28 33 1 0 0 0 0
28 54 1 0 0 0 0
29 37 2 0 0 0 0
29 55 1 0 0 0 0
30 34 1 0 0 0 0
30 56 1 0 0 0 0
31 35 2 0 0 0 0
31 57 1 0 0 0 0
32 33 2 0 0 0 0
32 58 1 0 0 0 0
34 36 2 0 0 0 0
34 59 1 0 0 0 0
35 36 1 0 0 0 0
35 60 1 0 0 0 0
37 38 1 0 0 0 0
37 61 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
39 41 1 0 0 0 0
39 65 1 0 0 0 0
40 42 2 0 0 0 0
40 66 1 0 0 0 0
41 43 2 0 0 0 0
41 67 1 0 0 0 0
42 43 1 0 0 0 0
42 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3-/t21-,24-,26+,27-,30+/m1/s1
4.3 InChlKey
DVGGLGXQSFURLP-PYFXTMFGSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1/C=C\C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)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 |
| 覆盆子 |
Rubi Fructus |
- |
7. 相关靶点
8. 相关疾病
