3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 62 0 1 0 0 0 0 0999 V2000
-5.6955 -2.3120 -0.4433 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0575 4.7517 -0.5985 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5790 -1.1819 -0.7071 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0076 -0.3499 1.3670 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4688 -2.6237 0.2327 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3449 -2.7518 -0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5604 2.5957 0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6780 1.8612 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2395 -1.4915 1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2445 2.3558 0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8028 2.4979 -0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7936 1.7226 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2537 3.8431 -1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9629 -3.0795 -0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8586 3.8392 -0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1365 1.4604 0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6742 -3.9748 0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8806 0.5606 0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0275 -0.1245 0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1326 0.8035 -0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8935 -3.0889 -1.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4605 0.5009 0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4732 -3.4492 -0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4656 -0.1867 -0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7574 -0.5567 0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8371 -1.6217 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6250 -3.5242 -1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2903 -1.8260 -1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1188 -1.4167 1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4021 -1.7539 1.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3724 1.7100 1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1494 3.3012 1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0941 1.9017 -1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6876 2.6519 0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9533 2.3788 -0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3985 0.7758 -0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8226 4.6747 -0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2265 3.9189 -2.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6805 -2.3463 0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9828 -4.0619 0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9783 0.8103 1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5492 2.4056 1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8543 -4.7717 0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8191 -4.2538 1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5602 -3.9449 1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0496 0.1152 1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8842 0.2818 0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3114 1.4633 -1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7062 -0.1285 -0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1638 -3.8112 -2.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8390 -2.1025 -1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8956 1.4321 0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2737 -0.1381 1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4071 -2.2742 0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7884 -2.7261 -0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4611 -4.4442 -0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2218 -3.4503 -1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0231 -1.1075 -0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7070 0.4790 -1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4152 -0.7674 0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6810 -2.3530 0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3926 -2.1007 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 54 1 0 0 0 0
2 15 2 0 0 0 0
3 25 1 0 0 0 0
3 26 1 0 0 0 0
4 25 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 17 1 0 0 0 0
6 14 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
8 11 1 0 0 0 0
8 18 1 0 0 0 0
9 19 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 16 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 21 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
16 20 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 19 2 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
20 22 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 23 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 24 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 25 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 7-[2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopenten-1-yl]heptanoate
4.2 InChl
InChI=1S/C22H36O4/c1-4-5-16-22(2,25)17-10-11-18-14-15-20(23)19(18)12-8-6-7-9-13-21(24)26-3/h10-11,25H,4-9,12-17H2,1-3H3/b11-10+
4.3 InChlKey
HHBZJXGYROTGEG-ZHACJKMWSA-N
4.4 Canonical SMILES
CCCCC(C)(CC=CC1=C(C(=O)CC1)CCCCCCC(=O)OC)O
4.5 lsomeric SMILES
CCCCC(C)(C/C=C/C1=C(C(=O)CC1)CCCCCCC(=O)OC)O
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
