3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
0.7290 2.9896 -0.9050 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5326 -1.8244 -0.6756 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4093 3.0358 1.9400 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1962 -0.6580 0.3845 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4189 -4.1186 -0.7118 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7753 0.3378 1.7322 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7105 -0.3624 -1.0361 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9712 1.7332 0.7411 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6146 0.4634 0.1157 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5038 1.8290 1.1378 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0388 2.8169 -0.3540 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7092 -0.7424 -0.1714 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0570 -1.3247 1.0783 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1019 0.7343 2.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2714 -0.6781 1.4657 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1873 2.1491 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2961 1.0079 -1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9635 2.2774 -1.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9990 -2.7728 0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2634 0.2146 -1.9358 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0406 -3.0362 -0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1881 -3.7476 1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4209 -0.1190 0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2779 -0.1745 -0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6854 -0.7374 -1.8264 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5219 0.3228 -0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5865 0.3841 -1.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6146 2.0451 1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4167 0.1292 0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3935 3.7770 0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9876 -0.5108 -0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7520 -1.2538 1.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9982 1.1373 2.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5694 0.6412 2.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7167 -1.2813 2.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3628 1.2797 -0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1251 2.6983 -0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3337 2.8573 -2.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5515 3.8116 1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0028 -0.2646 -1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8093 0.8486 -2.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7491 -0.5561 -2.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5812 -3.5612 1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2694 -4.7610 0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3798 -1.7777 -1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8062 -0.1595 -2.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3716 -0.7347 -2.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8404 0.7259 0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2825 -0.0149 -2.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8973 1.4244 -1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4029 -0.2732 -1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 12 1 0 0 0 0
2 21 1 0 0 0 0
3 10 1 0 0 0 0
3 39 1 0 0 0 0
4 15 1 0 0 0 0
4 23 1 0 0 0 0
5 21 2 0 0 0 0
6 23 2 0 0 0 0
7 27 1 0 0 0 0
7 51 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
9 29 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
11 18 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 18 2 0 0 0 0
17 20 1 0 0 0 0
18 38 1 0 0 0 0
19 21 1 0 0 0 0
19 22 2 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 27 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R,6R,7R,9R,12R,15S)-9-hydroxy-14-methyl-5-methylidene-4-oxo-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-13-en-7-yl] (E)-4-hydroxy-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C20H24O7/c1-9(4-5-21)18(22)26-13-7-20(24)8-25-12-6-10(2)14(16(12)20)17-15(13)11(3)19(23)27-17/h4,6,12-17,21,24H,3,5,7-8H2,1-2H3/b9-4+/t12-,13-,14+,15-,16-,17-,20+/m1/s1
4.3 InChlKey
QWNQZWRFKIHTPL-NPUYJLKLSA-N
4.4 Canonical SMILES
CC1=CC2C3C1C4C(C(CC3(CO2)O)OC(=O)C(=CCO)C)C(=C)C(=O)O4
4.5 lsomeric SMILES
CC1=C[C@@H]2[C@@H]3[C@H]1[C@@H]4[C@@H]([C@@H](C[C@@]3(CO2)O)OC(=O)/C(=C/CO)/C)C(=C)C(=O)O4
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 |
| 秤杆升麻 |
Lindley Eupatorium |
Eupatorium lindleyanum |
7. 相关靶点
8. 相关疾病
