3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 1 0 0 0 0 0999 V2000
-0.4526 -0.8685 -0.5368 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9036 -1.8992 1.0275 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6207 0.4131 2.2018 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2089 0.9529 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0987 -0.1887 0.2459 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8700 -0.4420 -0.5679 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4154 1.6083 0.9304 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6464 1.8946 -1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3957 -0.3662 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7353 -1.1553 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5684 0.1962 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5977 -1.5091 0.0101 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8289 -0.0928 -0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7303 1.1410 1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8296 -1.0065 1.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8316 -1.1067 -0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7036 -0.3744 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1097 -0.2349 1.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9735 -1.5424 -2.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0082 0.2336 -0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8673 1.6349 -0.9184 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4071 2.7123 -0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0846 -0.4991 1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9975 -0.6916 -1.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9531 2.4768 1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4516 1.9564 0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2154 0.9439 1.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3594 2.6257 -0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1190 1.3924 -2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7862 2.4467 -1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4077 -1.0464 -1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4646 -2.5978 -0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2404 0.8332 -1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5788 -0.5422 -0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6612 -0.7839 -1.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4457 0.7341 1.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1054 2.1074 0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7934 1.3269 1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0534 -0.3396 1.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9983 -1.8381 2.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1448 -1.1555 -2.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9035 -1.1884 -2.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9660 -2.6352 -2.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5086 -0.3679 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6774 0.2046 0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3019 1.7716 -1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2730 3.6965 -0.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9861 2.6332 0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 10 2 0 0 0 0
3 18 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 23 1 0 0 0 0
6 10 1 0 0 0 0
6 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 2 0 0 0 0
9 31 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 18 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 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
22 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
4.2 InChl
InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16+,17+/m1/s1
4.3 InChlKey
ZCVAOQKBXKSDMS-PVAVHDDUSA-N
4.4 Canonical SMILES
CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C
4.5 lsomeric SMILES
CC1=C(C(=O)C[C@@H]1OC(=O)[C@@H]2[C@H](C2(C)C)C=C(C)C)CC=C
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
7. 相关靶点
8. 相关疾病
