3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 69 0 1 0 0 0 0 0999 V2000
-2.0076 1.9130 1.4046 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9938 1.2367 -0.6309 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1233 -0.7080 2.8686 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4279 2.2870 -1.5509 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2086 -0.8953 -0.1820 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8166 3.4582 -1.0558 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5759 -3.0195 0.0062 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2257 -2.4139 -1.8928 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2829 1.1715 0.3898 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2701 1.1773 0.6093 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9882 -0.1284 0.0014 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8266 -0.3023 0.6535 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0264 2.4601 0.0879 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4240 -0.4793 0.7849 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5391 -1.2541 0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0955 -1.1823 1.5264 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5507 0.0844 0.1437 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0848 0.3876 -0.3868 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0048 1.8064 -0.5764 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5892 2.0496 1.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5160 1.8147 -0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6729 -0.4633 -1.4803 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3502 2.4373 -0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6550 0.4007 -0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9712 -0.1418 2.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7391 -1.9829 0.6093 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4072 -1.1237 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1047 0.7733 -1.9326 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3613 1.3804 0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6663 -2.6167 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9190 -1.4571 -1.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8282 -2.0959 0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7287 -1.9503 -0.8779 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6263 -2.6234 -1.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6764 -0.7182 -0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4499 3.3640 -0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6635 -2.2195 0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2188 -1.2797 1.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2568 -2.2128 1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7955 0.3283 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7346 -0.1158 -1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6477 2.1803 2.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2154 3.0721 1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1272 1.6663 2.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8762 2.3003 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8262 2.4534 0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6186 -0.3875 -1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9956 -1.4775 -1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1846 0.2277 -2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9606 -0.5884 2.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0996 0.9264 2.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3346 -0.5315 2.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1200 -2.6644 1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6483 -1.3348 3.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1785 0.5916 -2.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5957 0.1605 -2.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9096 1.8239 -2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4494 1.3132 0.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0758 2.4208 0.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1815 1.1435 1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6772 -3.7023 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7954 -0.9247 -2.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6951 -2.2728 1.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1919 -3.2628 -1.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 17 1 0 0 0 0
2 23 1 0 0 0 0
3 16 1 0 0 0 0
3 54 1 0 0 0 0
4 19 2 0 0 0 0
5 24 1 0 0 0 0
5 33 1 0 0 0 0
6 23 2 0 0 0 0
7 32 1 0 0 0 0
7 34 1 0 0 0 0
8 33 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
11 22 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 35 1 0 0 0 0
13 23 1 0 0 0 0
13 36 1 0 0 0 0
14 18 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
17 27 1 0 0 0 0
17 40 1 0 0 0 0
18 21 1 0 0 0 0
18 24 1 0 0 0 0
18 41 1 0 0 0 0
19 21 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
24 28 1 0 0 0 0
24 29 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 30 2 0 0 0 0
26 53 1 0 0 0 0
27 31 1 0 0 0 0
27 32 2 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 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
30 33 1 0 0 0 0
30 61 1 0 0 0 0
31 34 2 0 0 0 0
31 62 1 0 0 0 0
32 63 1 0 0 0 0
34 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,4S,7S,8S,10S,11R,12R,18R)-7-(furan-3-yl)-10-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione
4.2 InChl
InChI=1S/C26H30O8/c1-22(2)15-10-16(28)25(5)18(23(15,3)8-6-17(29)33-22)14(27)11-24(4)19(13-7-9-31-12-13)32-21(30)20-26(24,25)34-20/h6-9,12,14-15,18-20,27H,10-11H2,1-5H3/t14-,15-,18+,19-,20+,23-,24-,25+,26+/m0/s1
4.3 InChlKey
OZGKITZRRFNYRV-CHALWBKJSA-N
4.4 Canonical SMILES
CC1(C2CC(=O)C3(C(C2(C=CC(=O)O1)C)C(CC4(C35C(O5)C(=O)OC4C6=COC=C6)C)O)C)C
4.5 lsomeric SMILES
C[C@@]12C[C@@H]([C@@H]3[C@]4(C=CC(=O)OC([C@@H]4CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)(C)C)C)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 |
| 山黄皮 |
Hollowed Wampee |
Clausena excavata |
| 野花椒叶 |
Flatspine Pricklyash Leaf |
Zanthoxylum simulans |
7. 相关靶点
8. 相关疾病
