3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 41 0 1 0 0 0 0 0999 V2000
-1.8968 2.5699 -0.8178 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9753 0.4506 2.1283 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6075 1.5676 0.0691 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2046 -2.0402 -0.9013 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7538 0.8911 0.4744 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4379 -2.1600 -1.4224 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0081 1.4485 -0.8669 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8092 1.7849 0.3813 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0244 0.9499 0.7814 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9298 -0.5474 1.1039 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4505 1.7420 -0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2966 0.9564 0.0782 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5807 -0.5288 -0.2210 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5082 0.6018 -1.9913 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5557 -1.6000 0.2346 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7060 -1.2001 0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9237 -0.7133 0.5010 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4851 -1.1544 1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5658 0.6387 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5321 -1.8460 -0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7833 -1.8113 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2765 2.2515 1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9878 1.3106 0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8285 -1.1399 0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6087 2.8142 -0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8455 1.5819 -1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9066 1.1055 1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7527 -0.6329 -1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5177 0.2196 -1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5928 1.2333 -2.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8072 -0.1768 -2.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0626 -2.4869 0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7747 -0.8898 1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2610 -0.6979 2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2892 -2.7855 -0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0089 -1.6058 -1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7404 -1.8880 0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 12 1 0 0 0 0
3 19 1 0 0 0 0
4 15 1 0 0 0 0
4 20 1 0 0 0 0
5 19 2 0 0 0 0
6 20 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 23 1 0 0 0 0
10 16 1 0 0 0 0
10 24 1 0 0 0 0
11 12 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 18 1 0 0 0 0
15 32 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,4R,5S,7S,9S,12R,13R,14R)-7,12-dimethyl-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione
4.2 InChl
InChI=1S/C15H16O6/c1-5-9-7-3-6(14(17)18-7)10-11(20-10)12-15(2,21-12)4-8(9)19-13(5)16/h3,5,7-12H,4H2,1-2H3/t5-,7-,8+,9+,10-,11-,12+,15+/m1/s1
4.3 InChlKey
UOQXZMNXWXQCJU-XMOWUHPBSA-N
4.4 Canonical SMILES
CC1C2C(CC3(C(O3)C4C(O4)C5=CC2OC5=O)C)OC1=O
4.5 lsomeric SMILES
C[C@@H]1[C@@H]2[C@H](C[C@]3([C@@H](O3)[C@H]4[C@H](O4)C5=C[C@H]2OC5=O)C)OC1=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 |
| 卡瓦胡椒 |
Kava Pepper |
Piper methysticum |
7. 相关靶点
8. 相关疾病
