3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 80 0 1 0 0 0 0 0999 V2000
3.4688 0.8117 -0.0806 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5575 0.0848 1.1195 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1227 1.0033 -0.3469 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2675 2.3866 2.6938 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0959 0.3396 1.7869 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8571 -2.2489 3.9262 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2029 -2.8125 2.3339 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6205 -1.2962 -1.0695 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6114 -2.0105 0.8103 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1836 -0.3558 1.0364 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7316 2.8817 0.4226 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1283 0.5562 2.3165 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2762 0.1217 -2.0135 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5859 0.0925 -2.3204 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3241 -3.6622 -1.6747 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5397 -1.4256 -3.6975 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1211 1.6563 1.4787 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6756 0.2443 1.6677 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0692 -1.7620 2.6037 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5649 -1.5354 2.3823 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6413 1.6113 1.0907 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2885 -0.4596 2.4127 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3235 -0.6520 0.4803 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8235 -0.7873 1.0745 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9267 0.4446 0.9518 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8399 -0.5491 0.1266 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0957 3.0020 0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7829 -0.6838 2.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4006 2.1260 -0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3935 -1.8666 -1.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5069 2.1351 -1.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3617 -1.1708 -1.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5661 3.2706 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1736 -3.1590 -0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3174 0.9194 -2.5623 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1102 -1.7675 -2.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7783 3.2885 -2.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9220 -3.7557 -0.9037 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1096 -3.0597 -1.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8376 4.4240 -0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9437 4.4330 -1.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9881 -1.0285 -2.6828 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0564 0.2152 -3.6602 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7020 2.1805 0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3192 -0.1930 2.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7061 -2.5302 1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0096 -1.0043 3.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0358 1.1810 1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5713 0.2847 3.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9431 -0.3996 -0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6786 -1.4535 0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2135 1.1825 1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2298 -0.9726 0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6254 3.4497 -0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1731 3.6652 1.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4379 -1.3693 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4994 -1.0796 3.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7443 1.9372 3.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4449 0.7093 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1631 -1.5681 4.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8405 -3.3032 1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0644 -2.2574 1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3330 0.2381 1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4061 3.7763 0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8274 0.3872 2.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2710 3.2919 0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9729 -3.7067 -0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2448 0.3367 -2.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0532 1.2129 -3.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0761 3.3082 -2.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7576 -4.7627 -0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9693 5.3167 0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3763 5.3310 -1.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1625 1.2793 -3.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3434 -0.2232 -4.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0343 -0.2642 -3.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9511 -3.0659 -2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 26 1 0 0 0 0
2 22 1 0 0 0 0
2 25 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 58 1 0 0 0 0
5 18 1 0 0 0 0
5 59 1 0 0 0 0
6 19 1 0 0 0 0
6 60 1 0 0 0 0
7 20 1 0 0 0 0
7 61 1 0 0 0 0
8 26 1 0 0 0 0
8 30 1 0 0 0 0
9 23 1 0 0 0 0
9 62 1 0 0 0 0
10 24 1 0 0 0 0
10 63 1 0 0 0 0
11 27 1 0 0 0 0
11 64 1 0 0 0 0
12 28 1 0 0 0 0
12 65 1 0 0 0 0
13 35 1 0 0 0 0
13 42 1 0 0 0 0
14 32 1 0 0 0 0
14 43 1 0 0 0 0
15 39 1 0 0 0 0
15 77 1 0 0 0 0
16 42 2 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
17 44 1 0 0 0 0
18 23 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
19 46 1 0 0 0 0
20 24 1 0 0 0 0
20 47 1 0 0 0 0
21 27 1 0 0 0 0
21 48 1 0 0 0 0
22 28 1 0 0 0 0
22 49 1 0 0 0 0
23 26 1 0 0 0 0
23 50 1 0 0 0 0
24 25 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 31 1 0 0 0 0
29 33 2 0 0 0 0
30 32 2 0 0 0 0
30 34 1 0 0 0 0
31 35 1 0 0 0 0
31 37 2 0 0 0 0
32 36 1 0 0 0 0
33 40 1 0 0 0 0
33 66 1 0 0 0 0
34 38 2 0 0 0 0
34 67 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
36 39 2 0 0 0 0
36 42 1 0 0 0 0
37 41 1 0 0 0 0
37 70 1 0 0 0 0
38 39 1 0 0 0 0
38 71 1 0 0 0 0
40 41 2 0 0 0 0
40 72 1 0 0 0 0
41 73 1 0 0 0 0
43 74 1 0 0 0 0
43 75 1 0 0 0 0
43 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 6-hydroxy-2-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
4.2 InChl
InChI=1S/C27H34O16/c1-38-24-14(41-27-23(36)21(34)19(32)16(9-29)43-27)7-6-12(30)17(24)25(37)39-10-11-4-2-3-5-13(11)40-26-22(35)20(33)18(31)15(8-28)42-26/h2-7,15-16,18-23,26-36H,8-10H2,1H3/t15-,16-,18-,19-,20+,21+,22-,23-,26-,27-/m1/s1
4.3 InChlKey
WQQJTVODGXZMHF-WRXRYXBBSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1C(=O)OCC2=CC=CC=C2OC3C(C(C(C(O3)CO)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1C(=O)OCC2=CC=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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 |
| 毛果一枝黄花 |
European Goldenrod |
Solidago virgaurea |
| 一枝黄花 |
Solidaginis Herba |
- |
7. 相关靶点
8. 相关疾病
