3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
-0.8305 0.3645 -1.0062 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8365 1.7683 -0.1949 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7557 -0.6557 -1.3808 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4342 -0.6226 0.3714 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5726 2.5543 -1.4279 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4010 1.7808 -1.1414 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8189 0.3766 1.3505 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2144 -2.6842 -2.7784 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2049 0.2660 0.6620 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7444 -2.2729 2.5477 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6562 2.4568 1.1705 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4005 -0.5290 -0.9361 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8193 -0.3956 -0.3246 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3854 0.4090 -0.2585 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9219 -1.5162 0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0937 -1.9864 -0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0686 0.9752 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9247 -2.5135 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9615 0.6084 -0.1705 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0439 1.2690 -1.0241 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3480 1.4291 -0.2426 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7380 0.1264 0.4561 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5542 -0.4447 1.2403 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0051 -2.7026 -1.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1287 1.9261 0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3864 1.3454 0.7427 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8837 -1.8036 1.8501 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5389 0.4710 1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4264 -0.3427 -2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2051 0.0640 0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6434 -1.1890 1.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9163 -1.9736 0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8817 -3.5341 0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6800 1.2887 0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2185 0.6929 -1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2696 2.2508 0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0869 -0.5902 -0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2614 0.2307 2.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9732 -2.2430 -1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0575 -3.7492 -1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2806 2.9510 0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6797 0.0592 -2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1216 -2.5342 1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7168 -1.7421 2.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4131 3.0825 -0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2167 1.8596 -0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2105 -0.4796 1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5271 -3.1596 -3.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9732 -3.1414 2.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0896 -0.4659 1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5248 0.7386 2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0359 1.2480 0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 19 1 0 0 0 0
2 14 1 0 0 0 0
2 25 1 0 0 0 0
3 13 1 0 0 0 0
3 42 1 0 0 0 0
4 19 1 0 0 0 0
4 23 1 0 0 0 0
5 20 1 0 0 0 0
5 45 1 0 0 0 0
6 21 1 0 0 0 0
6 46 1 0 0 0 0
7 22 1 0 0 0 0
7 47 1 0 0 0 0
8 24 1 0 0 0 0
8 48 1 0 0 0 0
9 26 1 0 0 0 0
9 28 1 0 0 0 0
10 27 1 0 0 0 0
10 49 1 0 0 0 0
11 26 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
14 30 1 0 0 0 0
15 18 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 18 2 0 0 0 0
16 24 1 0 0 0 0
17 25 2 0 0 0 0
17 26 1 0 0 0 0
18 33 1 0 0 0 0
19 20 1 0 0 0 0
19 34 1 0 0 0 0
20 21 1 0 0 0 0
20 35 1 0 0 0 0
21 22 1 0 0 0 0
21 36 1 0 0 0 0
22 23 1 0 0 0 0
22 37 1 0 0 0 0
23 27 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,4aR,7aR)-4a-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate
4.2 InChl
InChI=1S/C17H24O11/c1-25-14(23)8-6-26-15(10-7(4-18)2-3-17(8,10)24)28-16-13(22)12(21)11(20)9(5-19)27-16/h2,6,9-13,15-16,18-22,24H,3-5H2,1H3/t9-,10+,11-,12+,13-,15+,16+,17+/m1/s1
4.3 InChlKey
LDBMLOLBWUOZGG-DOFVRBEMSA-N
4.4 Canonical SMILES
COC(=O)C1=COC(C2C1(CC=C2CO)O)OC3C(C(C(C(O3)CO)O)O)O
4.5 lsomeric SMILES
COC(=O)C1=CO[C@H]([C@H]2[C@@]1(CC=C2CO)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 |
| 黄花夹竹桃 |
Yellow Oleander |
Thevetia neriifolia [Syn. Thevetia peruviana ] |
| 牛心茄子 |
Common Cerberustree |
Cerbera manghas |
7. 相关靶点
8. 相关疾病
