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
-1.0221 0.6666 -0.0382 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1495 0.1380 -1.9609 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3610 -0.1344 0.0285 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1964 1.8488 -0.0229 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1812 -2.3394 -0.4430 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7814 -0.7217 0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5359 -0.2858 -0.3857 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3297 0.4758 0.0629 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0034 -1.9911 0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3602 -0.4759 2.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8390 0.3495 -0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1011 0.4042 -0.7686 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0374 -0.2594 -0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2494 0.6208 -0.7542 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2283 -1.7481 -0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5006 -0.8021 -1.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3996 0.9274 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2349 0.6266 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2299 -0.1033 0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6920 -1.2192 -0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5135 2.3005 0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4507 -0.2466 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6559 -0.6245 0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5914 0.5872 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5013 0.2634 -0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3535 1.7426 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4403 -0.8956 -1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4831 1.4498 0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6029 -2.8343 1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0981 -1.9340 1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6985 -2.2327 -0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1202 -1.2284 2.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8235 0.5119 2.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5781 -0.5381 2.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8109 1.4379 -0.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2215 1.3312 -1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2848 -2.2942 -0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8578 -2.0418 -1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7056 -2.0847 0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7831 -0.8162 -2.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6830 -1.5024 -1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6890 3.0301 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3252 2.3911 1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5880 2.5726 1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2832 -1.0470 1.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6428 0.6382 1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8439 -1.6836 0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5918 1.1825 1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4072 -0.1387 0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7442 1.2256 -0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3488 -0.1020 -0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3589 2.1966 -1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4445 2.0766 0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2071 2.1456 0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 12 2 0 0 0 0
3 18 1 0 0 0 0
3 24 1 0 0 0 0
4 18 2 0 0 0 0
5 20 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 2 0 0 0 0
11 35 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 20 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 23 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 25 2 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 26 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 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)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
4.2 InChl
InChI=1S/C21H28O5/c1-7-8-9-14-13(3)17(11-16(14)22)26-20(24)18-15(21(18,4)5)10-12(2)19(23)25-6/h7-8,10,15,17-18H,9,11H2,1-6H3/b8-7-,12-10+/t15-,17+,18+/m1/s1
4.3 InChlKey
SHCRDCOTRILILT-WOBDGSLYSA-N
4.4 Canonical SMILES
CC=CCC1=C(C(CC1=O)OC(=O)C2C(C2(C)C)C=C(C)C(=O)OC)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(=O)OC)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
