3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 73 0 1 0 0 0 0 0999 V2000
4.2026 -0.2372 0.9007 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1575 0.7972 -0.9108 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2246 -1.6599 -1.4889 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8012 -2.8079 1.1300 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6606 -0.8251 -2.6762 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1595 -0.0055 -1.8135 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8318 -0.9741 3.5229 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9336 0.8820 1.8264 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7762 2.1754 -1.9759 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9416 5.3434 0.6756 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6492 3.1422 1.4598 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1227 -0.0405 -1.4025 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8613 -3.8267 -0.0334 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9759 -3.8411 -1.8376 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9535 -1.7060 -0.8389 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1892 -1.6064 0.6683 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0834 -0.5532 -1.3402 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8685 -1.3932 1.4118 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8386 -0.3772 -0.4706 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0900 -1.1740 2.9050 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7505 0.6902 -0.7006 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4233 1.9481 -0.2652 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0879 2.0277 -0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9769 0.9537 -1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8085 1.5797 1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7316 3.2013 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2019 0.1039 -1.9324 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2189 1.9975 1.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4113 0.9424 -1.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0496 4.4988 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3064 1.1077 2.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9761 -0.2169 2.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1609 2.3249 -2.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9728 -1.1844 1.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9088 -2.0711 1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0337 -1.1916 0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9059 -2.9654 0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0308 -2.0857 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9670 -2.9727 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5112 -2.6740 -1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8835 -0.7838 0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6616 0.3777 -1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2040 -2.2598 1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1871 -1.2546 -0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5767 -2.0367 3.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6944 -0.2781 3.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5756 0.0739 0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8656 2.9156 -0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6362 -0.8021 -1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1871 -3.5424 0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1438 -1.6488 -2.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1682 2.0889 1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6807 0.5046 1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8090 3.2357 -0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5647 -0.5797 -2.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9966 -0.8324 4.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8005 4.9915 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1518 4.4028 0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3580 1.7783 3.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8135 1.5806 1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4874 6.1930 0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0070 -0.0374 2.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4575 -0.6812 3.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3238 3.3557 -2.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4295 1.6503 -3.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7823 2.1314 -1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0815 -2.0648 1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8668 -0.5037 0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8632 -2.0799 -1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2206 -3.6766 0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7866 -3.7022 -2.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 19 1 0 0 0 0
2 21 1 0 0 0 0
3 15 1 0 0 0 0
3 49 1 0 0 0 0
4 16 1 0 0 0 0
4 50 1 0 0 0 0
5 17 1 0 0 0 0
5 51 1 0 0 0 0
6 21 1 0 0 0 0
6 27 1 0 0 0 0
7 20 1 0 0 0 0
7 56 1 0 0 0 0
8 28 1 0 0 0 0
8 31 1 0 0 0 0
9 29 1 0 0 0 0
9 33 1 0 0 0 0
10 30 1 0 0 0 0
10 61 1 0 0 0 0
11 28 2 0 0 0 0
12 29 2 0 0 0 0
13 37 1 0 0 0 0
13 70 1 0 0 0 0
14 39 1 0 0 0 0
14 71 1 0 0 0 0
15 16 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 20 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 23 1 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
22 48 1 0 0 0 0
23 26 2 0 0 0 0
24 27 2 0 0 0 0
24 29 1 0 0 0 0
25 28 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 30 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
31 32 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
32 34 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 37 1 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 39 2 0 0 0 0
38 39 1 0 0 0 0
38 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-(2-hydroxyethylidene)-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/C25H32O14/c1-35-23(34)15-11-37-24(39-25-22(33)21(32)20(31)18(10-27)38-25)13(4-6-26)14(15)9-19(30)36-7-5-12-2-3-16(28)17(29)8-12/h2-4,8,11,14,18,20-22,24-29,31-33H,5-7,9-10H2,1H3/b13-4+/t14-,18+,20+,21-,22+,24-,25-/m0/s1
4.3 InChlKey
JCWFMPVGIIRRRG-AXPMACIOSA-N
4.4 Canonical SMILES
COC(=O)C1=COC(C(=CCO)C1CC(=O)OCCC2=CC(=C(C=C2)O)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)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 |
7. 相关靶点
8. 相关疾病
