3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 1 0 0 0 0 0999 V2000
-0.3875 -2.7956 1.0978 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7395 -0.7055 0.4494 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7198 0.3020 -1.9480 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0264 -1.0055 -0.5265 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4418 -3.4279 1.0118 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9092 0.9354 0.4209 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0868 1.4824 -0.2067 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5901 -1.6530 -1.5348 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7434 -0.5042 0.1157 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2976 2.3204 0.5381 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2815 3.5171 1.1257 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4692 2.4616 0.1814 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4013 -0.1550 0.0980 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5430 -1.9899 0.8275 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3204 -1.4041 1.4338 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6797 -1.4889 -0.5895 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2675 -0.9411 -0.9324 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3349 -0.5096 0.4267 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7143 -2.3707 1.6459 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7486 -0.3891 -0.6928 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3150 0.1656 -1.9341 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4737 0.6629 -2.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0795 -0.0450 -0.6001 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4994 0.3778 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4048 -0.7846 -0.4173 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5789 0.1910 -0.3325 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9204 1.9439 0.3863 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2908 1.3188 0.6583 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9242 -0.0168 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5601 2.9926 1.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8757 0.8815 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3237 0.6134 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2263 1.6729 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7918 -0.6998 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5970 1.4191 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1624 -0.9536 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0651 0.1058 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7966 -1.5244 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2841 -1.0963 2.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9309 -2.3177 -1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3363 -1.7573 -1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0651 0.5249 0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3866 -1.5251 1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4040 -2.7373 2.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5949 0.3468 0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6164 0.5240 -2.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5374 1.3995 -3.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2007 -3.6317 1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0620 0.4343 -1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3683 -1.4209 0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8258 0.5936 -1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8960 2.4277 -0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3369 0.9299 1.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1371 -1.0311 0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6270 -1.1070 -2.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2832 3.8136 1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5045 2.5441 2.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5490 -0.8897 0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6020 1.8941 -0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2559 2.6816 -0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0704 4.1780 1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8652 2.6985 0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1268 -1.5535 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4542 -1.9973 -0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9674 3.2946 0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8903 -1.5460 0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5129 -1.9924 -0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4279 -2.0827 0.9157 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 48 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 55 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 60 1 0 0 0 0
11 30 1 0 0 0 0
11 61 1 0 0 0 0
12 35 1 0 0 0 0
12 65 1 0 0 0 0
13 37 1 0 0 0 0
13 38 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 39 1 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
21 22 2 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
23 25 1 0 0 0 0
23 49 1 0 0 0 0
24 29 1 0 0 0 0
25 26 1 0 0 0 0
25 50 1 0 0 0 0
26 28 1 0 0 0 0
26 51 1 0 0 0 0
27 28 1 0 0 0 0
27 30 1 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
29 31 2 0 0 0 0
29 54 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
31 32 1 0 0 0 0
31 59 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 62 1 0 0 0 0
34 36 2 0 0 0 0
34 63 1 0 0 0 0
35 37 2 0 0 0 0
36 37 1 0 0 0 0
36 64 1 0 0 0 0
38 66 1 0 0 0 0
38 67 1 0 0 0 0
38 68 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] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C25H30O13/c1-33-14-4-2-11(8-13(14)28)3-5-16(29)36-21-12-6-7-34-23(17(12)25(10-27)22(21)38-25)37-24-20(32)19(31)18(30)15(9-26)35-24/h2-8,12,15,17-24,26-28,30-32H,9-10H2,1H3/b5-3+/t12-,15-,17-,18-,19+,20-,21+,22+,23+,24+,25-/m1/s1
4.3 InChlKey
LRHHPZILMPIMIY-GGKKSNITSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C=CC(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)/C=C/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)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 |
| 菜豆树 |
Asia Belltree |
Radermachera sinica |
| 胡黄连 |
Picrorhizae Rhizoma |
- |
7. 相关靶点
8. 相关疾病
