3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 1 0 0 0 0 0999 V2000
-0.1984 -0.6855 0.0077 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3638 -0.4241 -1.9697 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7070 2.5313 -0.6176 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0803 0.5221 0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8092 -0.0821 -0.3807 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5437 -0.6930 0.1117 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6153 0.3422 2.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4219 1.8433 0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0474 -0.8179 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3274 -0.5825 -0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2987 -0.3237 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0347 -0.5975 -0.6942 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4809 -1.2256 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6291 1.1352 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1761 0.7951 -1.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1881 -0.7257 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9255 0.3857 0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3124 1.3792 -0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4045 -2.0299 0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1136 0.7020 1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2811 1.1674 0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2357 0.3504 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2439 -1.0740 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1935 -1.8924 -0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7758 0.4490 -1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6030 -1.6345 0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4349 1.0438 2.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9888 -0.6695 2.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8305 0.5367 2.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0914 2.6575 0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5083 1.9209 1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1518 2.0211 -0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9369 -1.8967 -0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0827 -1.3765 -1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0080 -0.9404 1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1784 -1.1499 -0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1909 -2.2770 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3012 1.2897 -1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1270 1.4977 0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7451 1.7590 -0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4772 0.7426 -2.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2996 1.4373 -1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5085 -2.3144 1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6163 -2.8157 0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2353 -2.0007 1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8496 1.5228 1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3839 -0.1164 1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3470 2.2284 0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0441 0.7731 -0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4484 -1.5326 0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1484 -2.9569 -0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0280 -1.5276 -0.8944 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 25 1 0 0 0 0
6 10 1 0 0 0 0
6 26 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 2 0 0 0 0
9 33 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 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 18 1 0 0 0 0
15 41 1 0 0 0 0
15 42 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 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 22 2 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
23 24 2 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S)-2-methyl-4-oxo-3-[(2Z)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
4.2 InChl
InChI=1S/C21H28O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-/t16-,18+,19+/m1/s1
4.3 InChlKey
ROVGZAWFACYCSP-VUMXUWRFSA-N
4.4 Canonical SMILES
CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=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)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
