3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 71 0 1 0 0 0 0 0999 V2000
0.5069 2.0996 -1.5715 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4076 0.4323 0.1375 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3542 0.5378 2.1281 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4018 1.1666 0.1420 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4905 2.7452 -2.1501 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2903 -0.9823 -0.0507 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7178 -1.7260 -0.6009 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0187 2.1965 0.4572 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0350 0.4982 -0.8585 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7234 -2.2580 -0.0449 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7503 -3.6337 0.4333 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8134 -2.0397 -0.5835 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6564 0.4581 0.2968 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7210 1.4866 -1.1541 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5240 0.6914 -1.3066 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0523 1.6082 0.3132 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2731 1.2324 1.0302 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0002 0.2779 0.0521 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7630 1.5135 -2.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1936 0.6576 0.7090 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0398 0.6306 2.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1916 0.3699 2.8266 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5152 0.3308 0.4569 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1540 -0.6509 -0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7608 0.9460 -0.1809 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9766 0.0335 -0.0193 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3606 -1.8782 0.2538 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6479 -1.4034 -0.4246 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6042 -0.3619 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9487 -3.2666 -0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5433 -1.3439 -0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0273 0.8914 0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9057 -1.0726 -0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3896 1.1627 0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3288 0.1807 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2983 -3.2932 -1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0049 1.7629 0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6553 -0.0116 -2.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3267 2.6425 0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8756 2.1420 1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6943 -0.7583 0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4632 0.6785 -2.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3181 1.4432 -3.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9952 -0.3427 0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8955 0.4558 3.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3926 0.0146 3.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1634 2.7059 -2.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6425 0.2955 1.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5808 1.1630 -1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3615 0.0717 1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4813 -1.9183 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5504 -1.4654 -1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1830 2.0259 1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7162 -4.0133 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7497 -3.2642 -1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1634 -2.3014 -0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3296 1.6839 0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7170 0.4928 -1.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8093 -2.2208 0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6454 2.1572 0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5042 -4.5171 0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7065 -3.7865 -0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7493 -3.1931 -1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1581 -3.9407 -1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6818 2.5377 0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6400 1.9443 1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0982 1.8081 0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 18 1 0 0 0 0
2 24 1 0 0 0 0
3 20 1 0 0 0 0
3 22 1 0 0 0 0
4 20 1 0 0 0 0
4 23 1 0 0 0 0
5 19 1 0 0 0 0
5 47 1 0 0 0 0
6 23 1 0 0 0 0
6 27 1 0 0 0 0
7 24 2 0 0 0 0
8 25 1 0 0 0 0
8 53 1 0 0 0 0
9 26 1 0 0 0 0
9 58 1 0 0 0 0
10 28 1 0 0 0 0
10 59 1 0 0 0 0
11 30 1 0 0 0 0
11 61 1 0 0 0 0
12 33 1 0 0 0 0
12 36 1 0 0 0 0
13 35 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
15 18 1 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
21 22 2 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
23 25 1 0 0 0 0
23 48 1 0 0 0 0
24 29 1 0 0 0 0
25 26 1 0 0 0 0
25 49 1 0 0 0 0
26 28 1 0 0 0 0
26 50 1 0 0 0 0
27 28 1 0 0 0 0
27 30 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
29 31 2 0 0 0 0
29 32 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
31 33 1 0 0 0 0
31 56 1 0 0 0 0
32 34 2 0 0 0 0
32 57 1 0 0 0 0
33 35 2 0 0 0 0
34 35 1 0 0 0 0
34 60 1 0 0 0 0
36 62 1 0 0 0 0
36 63 1 0 0 0 0
36 64 1 0 0 0 0
37 65 1 0 0 0 0
37 66 1 0 0 0 0
37 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3,4-dimethoxybenzoate
4.2 InChl
InChI=1S/C24H30O13/c1-31-12-4-3-10(7-13(12)32-2)21(30)35-19-11-5-6-33-22(15(11)24(9-26)20(19)37-24)36-23-18(29)17(28)16(27)14(8-25)34-23/h3-7,11,14-20,22-23,25-29H,8-9H2,1-2H3/t11-,14-,15-,16-,17+,18-,19+,20+,22+,23+,24-/m1/s1
4.3 InChlKey
JPLOCWOFCUFHBG-PIAIVMLOSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)OC
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)C(=O)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC
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 |
| 阿拉伯婆婆纳 |
Iran Speedwell |
Veronica persica |
7. 相关靶点
8. 相关疾病
