3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
-2.2666 -1.7748 1.9412 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0217 0.9342 0.8624 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1880 0.4039 -1.0858 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6098 -0.6389 0.1934 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9620 2.9760 0.5904 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6975 1.9526 0.9786 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1553 -0.3678 -0.6834 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0361 -4.0622 1.9001 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6982 4.1730 -0.0410 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5606 -3.4275 -2.4095 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7736 3.4673 -2.2446 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9070 -3.0478 -1.0969 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3221 0.3239 1.1425 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4284 -0.7484 0.9516 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0116 1.6802 0.8525 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0373 0.1415 0.3159 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6737 0.0396 1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4486 1.3563 1.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4920 -1.5059 -0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7810 2.1342 -0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2379 0.7364 0.1420 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3149 1.6073 0.7889 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3495 -2.8133 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6885 1.3428 0.1720 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9517 1.5002 -1.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9831 -0.1555 0.0989 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8102 -0.9095 -0.5324 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1951 -2.9954 1.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3442 -3.9270 -1.0882 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4714 3.3185 -1.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0312 -2.4187 -0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0180 -4.6823 -1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3716 5.3872 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0266 0.3205 2.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6341 2.4299 1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2541 -0.9114 0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6438 -0.3983 1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2180 2.1039 1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6389 -1.0492 -1.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0959 1.0485 -0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3466 1.4418 1.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7685 1.8002 -0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7966 1.7692 -2.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1884 -0.5357 1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6616 -0.6045 -1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1631 -4.6194 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1181 -2.7844 0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9261 -2.7024 -1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9340 3.1447 -0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4852 2.8997 1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8237 -5.1845 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1785 -4.0100 -1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0188 -5.4407 -1.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9788 -0.0439 -1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7741 -2.9221 -2.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0649 -4.0067 -1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4902 5.9823 0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3629 5.1666 -0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7762 5.9583 -1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 28 1 0 0 0 0
2 16 1 0 0 0 0
2 21 1 0 0 0 0
3 16 1 0 0 0 0
3 25 1 0 0 0 0
4 21 1 0 0 0 0
4 27 1 0 0 0 0
5 22 1 0 0 0 0
5 49 1 0 0 0 0
6 24 1 0 0 0 0
6 50 1 0 0 0 0
7 26 1 0 0 0 0
7 54 1 0 0 0 0
8 28 2 0 0 0 0
9 30 1 0 0 0 0
9 33 1 0 0 0 0
10 29 1 0 0 0 0
10 55 1 0 0 0 0
11 30 2 0 0 0 0
12 31 1 0 0 0 0
12 56 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
15 18 1 0 0 0 0
15 20 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
17 18 2 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
19 23 2 0 0 0 0
19 39 1 0 0 0 0
20 25 2 0 0 0 0
20 30 1 0 0 0 0
21 22 1 0 0 0 0
21 40 1 0 0 0 0
22 24 1 0 0 0 0
22 41 1 0 0 0 0
23 28 1 0 0 0 0
23 29 1 0 0 0 0
24 26 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
26 27 1 0 0 0 0
26 44 1 0 0 0 0
27 31 1 0 0 0 0
27 45 1 0 0 0 0
29 32 1 0 0 0 0
29 46 1 0 0 0 0
31 47 1 0 0 0 0
31 48 1 0 0 0 0
32 51 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,4aS,7R,7aS)-4'-[(1S)-1-hydroxyethyl]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
4.2 InChl
InChI=1S/C21H26O12/c1-8(23)10-5-21(33-18(10)28)4-3-9-11(17(27)29-2)7-30-19(13(9)21)32-20-16(26)15(25)14(24)12(6-22)31-20/h3-5,7-9,12-16,19-20,22-26H,6H2,1-2H3/t8-,9+,12+,13+,14+,15-,16+,19-,20-,21+/m0/s1
4.3 InChlKey
AOPMSFXOYJXDNJ-IRFSQMTFSA-N
4.4 Canonical SMILES
CC(C1=CC2(C=CC3C2C(OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)OC1=O)O
4.5 lsomeric SMILES
C[C@@H](C1=C[C@@]2(C=C[C@H]3[C@@H]2[C@@H](OC=C3C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC1=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 |
| 红鸡蛋花 |
Frangipani |
Plumeria rubra |
| 软枝黄蝉 |
Common Allemanda |
Allemanda cathartica |
7. 相关靶点
8. 相关疾病
