3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 55 0 1 0 0 0 0 0999 V2000
-0.2156 0.3474 0.6337 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6228 -1.1172 1.7398 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5993 -2.6236 -0.9248 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0279 0.2288 -0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8620 -0.1138 0.2118 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5519 0.5862 0.3841 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3818 -0.9006 -1.7173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4390 1.3546 -1.8771 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0822 0.6265 0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4274 -0.1636 0.9999 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3191 0.3910 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9218 -0.3092 1.1777 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4834 1.2563 0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6502 -0.7272 -0.9288 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9917 -1.7324 0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1841 0.3526 0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9349 -0.4100 -0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2178 -1.6956 -0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4807 1.7468 1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2166 -0.1592 -0.8109 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4043 -0.6198 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4169 0.1806 0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4922 1.6393 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2032 1.8622 -1.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9156 -1.1584 0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5689 1.6375 0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0146 -1.2306 -2.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4165 -0.5898 -2.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2077 -1.7764 -1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5909 1.6869 -2.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2357 1.0366 -2.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7974 2.2321 -1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9699 1.4602 1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8721 -0.2966 2.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1935 2.0564 1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2526 0.6541 0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9245 1.7248 -0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7794 -1.3343 -1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0635 -0.3230 -1.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3937 -1.3943 -0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1610 -2.4536 1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1379 -2.0337 0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5795 1.7816 2.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4034 2.1377 0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6700 2.4208 0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2692 0.8906 -1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2228 -0.7081 -1.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4497 -1.6709 0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2469 -0.2462 0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0576 2.1415 0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5162 2.1283 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2947 2.9342 -1.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2119 1.4353 -1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6521 1.4087 -2.1453 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 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S)-2-methyl-4-oxo-3-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
4.2 InChl
InChI=1S/C21H30O3/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/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8-/t16-,18+,19+/m1/s1
4.3 InChlKey
NZKIRHFOLVYKFT-VUMXUWRFSA-N
4.4 Canonical SMILES
CCC=CCC1=C(C(CC1=O)OC(=O)C2C(C2(C)C)C=C(C)C)C
4.5 lsomeric SMILES
CC/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
