3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 71 0 1 0 0 0 0 0999 V2000
4.1796 0.0906 -0.9236 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0943 -1.0459 0.8011 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2667 1.1745 1.5585 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8879 2.5558 -0.9524 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6715 0.3553 2.6871 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1357 -0.2357 1.7801 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8351 1.0606 -3.4725 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0011 -0.6352 -1.8965 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8915 -2.2492 1.7829 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8153 -2.9284 -1.7225 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1418 0.0201 1.3995 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8107 3.8510 2.1586 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9973 1.3304 0.9224 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2248 1.3475 -0.5893 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0787 0.1785 1.3305 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8943 1.2554 -1.3400 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8253 0.1306 0.4568 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1024 1.1530 -2.8477 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6929 -0.8606 0.6091 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5351 -1.9815 0.0830 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9716 -2.1389 0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0420 -1.0500 1.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9071 -1.4773 -1.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2289 -0.2954 1.8977 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5629 -3.3261 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3353 -1.8048 -1.6616 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4739 -1.0010 1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8259 -4.5660 -0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3833 -0.7719 -2.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9951 0.6053 -2.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2807 -2.3654 2.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9465 1.4709 -1.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0033 1.4485 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8438 2.2932 -1.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9578 2.2485 0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7982 3.0932 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8552 3.0708 1.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5985 2.2911 1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8819 0.5162 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6156 -0.7763 1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2687 2.1369 -1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2131 1.0221 0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6664 0.2496 -3.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6253 2.0296 -3.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5431 -0.1642 -0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0164 -2.9498 0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6398 0.3194 1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3069 3.2994 -0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1913 1.1985 2.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2915 -1.9502 -2.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7329 -0.3972 -1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5595 0.3372 2.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6382 -3.4251 0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9913 0.9921 -4.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0222 -4.3874 -1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5022 -5.2366 -0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4862 -5.0930 0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9086 -1.2920 -1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4664 -1.3645 -3.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0337 0.4991 -2.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4585 1.1163 -3.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4878 -3.4119 2.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8950 -2.0718 1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5174 -1.7510 2.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8663 0.8098 -0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0132 2.3194 -1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7836 2.2258 1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9330 3.7283 0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9775 4.3530 2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 17 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 47 1 0 0 0 0
4 14 1 0 0 0 0
4 48 1 0 0 0 0
5 15 1 0 0 0 0
5 49 1 0 0 0 0
6 19 1 0 0 0 0
6 24 1 0 0 0 0
7 18 1 0 0 0 0
7 54 1 0 0 0 0
8 26 1 0 0 0 0
8 29 1 0 0 0 0
9 27 1 0 0 0 0
9 31 1 0 0 0 0
10 26 2 0 0 0 0
11 27 2 0 0 0 0
12 37 1 0 0 0 0
12 69 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 38 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 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
20 46 1 0 0 0 0
21 25 2 0 0 0 0
22 24 2 0 0 0 0
22 27 1 0 0 0 0
23 26 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
25 28 1 0 0 0 0
25 53 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 30 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 32 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
33 65 1 0 0 0 0
34 36 2 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 37 1 0 0 0 0
36 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (4S,5E,6S)-5-ethylidene-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/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3+/t16-,18+,20+,21-,22+,24-,25-/m0/s1
4.3 InChlKey
GMQXOLRKJQWPNB-MVVLSVRYSA-N
4.4 Canonical SMILES
CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC=C(C=C3)O
4.5 lsomeric SMILES
C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC=C(C=C3)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 |
| 花白蜡树 |
Flowering Ash |
Fraxinus ornus |
| 女贞子 |
fruit of Glossy privet |
Fructus Ligustri lucidi |
7. 相关靶点
8. 相关疾病
