3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 72 0 1 0 0 0 0 0999 V2000
4.1336 0.2383 -0.9004 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0639 -0.7738 0.9094 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1902 1.5815 1.4911 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7944 2.7449 -1.1253 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6068 0.8076 2.6776 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0865 0.0758 1.8144 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7802 0.9893 -3.5209 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0282 -0.7036 -1.8260 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9016 -2.0082 1.9736 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7364 -5.2857 -0.6858 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7992 -2.9709 -1.4640 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1937 0.2168 1.4049 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9383 4.0640 1.8436 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9204 1.6602 0.8417 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1532 1.5578 -0.6658 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0224 0.5281 1.3409 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8275 1.3787 -1.4093 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7735 0.3844 0.4713 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0432 1.1571 -2.9030 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6599 -0.6320 0.6999 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5443 -1.8352 0.2627 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9646 -1.9522 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0730 -0.8295 1.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9207 -1.4546 -1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5793 -3.1410 0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2772 -0.0004 1.9335 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3410 -1.8370 -1.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5066 -0.7836 1.5415 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8655 -4.4208 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4062 -0.8949 -2.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0433 0.4465 -2.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2894 -2.1243 2.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0159 1.4112 -1.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0755 1.4430 -0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9300 2.2710 -1.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0496 2.3346 0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9040 3.1625 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9638 3.1944 0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5021 2.6381 1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8271 0.7189 -0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5777 -0.4168 1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1845 2.2610 -1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1436 1.2773 0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4999 -0.0097 -0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5507 2.0085 -3.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6253 0.2469 -3.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0101 -2.7921 0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5806 0.7143 1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1985 3.4938 -0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1104 1.6437 2.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2933 -1.9780 -1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7666 -0.3826 -1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6555 -3.2021 0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6229 0.6902 2.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9412 0.8455 -4.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0299 -4.3017 -0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6047 -4.9091 0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4745 -1.5623 -3.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9245 -1.3569 -1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2615 -6.1235 -0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0784 0.2930 -2.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5135 0.8996 -3.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5411 -1.4449 3.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9061 -1.9138 1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4774 -3.1515 2.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9255 0.7761 -0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0974 2.2557 -1.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8774 2.3539 1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0517 3.8261 0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1149 4.5803 1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 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 48 1 0 0 0 0
4 15 1 0 0 0 0
4 49 1 0 0 0 0
5 16 1 0 0 0 0
5 50 1 0 0 0 0
6 20 1 0 0 0 0
6 26 1 0 0 0 0
7 19 1 0 0 0 0
7 55 1 0 0 0 0
8 27 1 0 0 0 0
8 30 1 0 0 0 0
9 28 1 0 0 0 0
9 32 1 0 0 0 0
10 29 1 0 0 0 0
10 60 1 0 0 0 0
11 27 2 0 0 0 0
12 28 2 0 0 0 0
13 38 1 0 0 0 0
13 70 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
21 47 1 0 0 0 0
22 25 2 0 0 0 0
23 26 2 0 0 0 0
23 28 1 0 0 0 0
24 27 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 29 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
30 31 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
31 33 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
34 36 1 0 0 0 0
34 66 1 0 0 0 0
35 37 2 0 0 0 0
35 67 1 0 0 0 0
36 38 2 0 0 0 0
36 68 1 0 0 0 0
37 38 1 0 0 0 0
37 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (4S,5E,6S)-5-(2-hydroxyethylidene)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
4.2 InChl
InChI=1S/C25H32O13/c1-34-23(33)17-12-36-24(38-25-22(32)21(31)20(30)18(11-27)37-25)15(6-8-26)16(17)10-19(29)35-9-7-13-2-4-14(28)5-3-13/h2-6,12,16,18,20-22,24-28,30-32H,7-11H2,1H3/b15-6+/t16-,18+,20+,21-,22+,24-,25-/m0/s1
4.3 InChlKey
AHTRGGWSBFOEEG-HFLHEASMSA-N
4.4 Canonical SMILES
COC(=O)C1=COC(C(=CCO)C1CC(=O)OCCC2=CC=C(C=C2)O)OC3C(C(C(C(O3)CO)O)O)O
4.5 lsomeric SMILES
COC(=O)C1=CO[C@H](/C(=C/CO)/[C@@H]1CC(=O)OCCC2=CC=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)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 |
| 女贞子 |
fruit of Glossy privet |
Fructus Ligustri lucidi |
| 女贞子 |
fruit of Glossy privet |
Fructus Ligustri lucidi |
7. 相关靶点
8. 相关疾病
