3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
-0.1024 0.7649 -0.0221 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1028 0.3229 -1.9459 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0997 -2.3952 -0.4806 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7657 -0.4876 0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5015 0.0028 -0.3650 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2557 0.6949 0.0877 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0549 -1.7944 0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3255 -0.2299 2.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7694 0.7029 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0358 0.5706 -0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0018 0.1665 -0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3227 0.6649 -0.7444 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2202 1.0354 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2746 -1.3106 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4979 -0.7626 -1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4911 0.8995 0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2677 -0.1755 0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6693 -1.2514 -0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6783 2.2571 0.7677 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4827 -0.3927 1.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6634 -0.8218 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5515 0.0282 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4811 1.5112 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4418 -0.6000 -1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3569 1.6695 0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6959 -2.6100 1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1455 -1.7922 1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7671 -2.0379 -0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1228 -0.9448 2.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7359 0.7792 2.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5446 -0.3431 2.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7005 1.7897 -0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3285 1.3867 -1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7480 0.7965 0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9032 0.8725 -0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9714 2.1016 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9284 -1.5518 -1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7712 -1.6259 0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3655 -1.9097 -0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6459 -1.4220 -1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7750 -0.7774 -2.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7703 2.5700 1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4966 2.2961 1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8883 2.9871 -0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7230 0.4728 1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2770 -1.1929 1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7956 -1.8871 0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3766 -0.3731 -0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3568 1.8621 0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5928 1.8852 0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5060 1.9772 -1.0113 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 24 1 0 0 0 0
6 10 1 0 0 0 0
6 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 2 0 0 0 0
9 32 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 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 18 1 0 0 0 0
15 40 1 0 0 0 0
15 41 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 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 2 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S)-3-[(Z)-but-2-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
4.2 InChl
InChI=1S/C20H28O3/c1-7-8-9-14-13(4)17(11-16(14)21)23-19(22)18-15(10-12(2)3)20(18,5)6/h7-8,10,15,17-18H,9,11H2,1-6H3/b8-7-/t15-,17+,18+/m1/s1
4.3 InChlKey
FMTFEIJHMMQUJI-DFKXKMKHSA-N
4.4 Canonical SMILES
CC=CCC1=C(C(CC1=O)OC(=O)C2C(C2(C)C)C=C(C)C)C
4.5 lsomeric SMILES
C/C=C\CC1=C([C@H](CC1=O)OC(=O)[C@@H]2[C@H](C2(C)C)C=C(C)C)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
