3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 68 0 1 0 0 0 0 0999 V2000
-5.2190 1.6463 -1.6539 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1643 -1.1752 0.3261 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8815 -4.4202 1.2771 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0697 2.5762 -0.5249 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4726 1.3063 1.3783 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4651 1.1445 -0.0066 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8968 -0.3233 0.1417 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7922 1.8462 -0.3116 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2464 -0.2386 0.8765 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7733 1.1891 0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4044 1.3592 -1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9049 -1.1672 0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0613 2.8120 -1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3328 -2.2670 0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3378 -3.1118 1.1153 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0675 3.4149 -0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0173 -3.2109 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1740 2.7105 0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8522 -1.9473 0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2942 2.7968 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1056 -2.0143 -0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2193 2.0212 0.9353 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2839 -2.5202 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0869 -1.5708 -1.7359 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6749 2.0217 0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4433 -2.5823 -0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2465 -1.6331 -2.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4246 -2.1390 -1.9594 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8941 1.1271 1.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6711 2.3492 1.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0908 1.5091 0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0645 -0.7541 -0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7325 2.9258 -0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1572 -0.4493 1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7352 1.7231 1.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8038 1.2081 0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7613 1.0016 -2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5187 0.7472 -0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6388 -0.8528 1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0826 2.0818 -1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0064 -1.0729 0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6666 3.4049 -1.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5987 -2.5866 -0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1507 -2.7191 2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8990 4.4767 -0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5584 -4.0623 0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2168 -3.4640 -0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4445 1.6665 0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2871 3.2085 1.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2713 -1.0700 0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1240 -1.7583 1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4008 2.3981 -1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6124 3.8464 -0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9860 -4.8158 0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1657 2.4507 1.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8895 0.9777 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3106 -2.8695 1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1748 -1.1752 -2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3609 -2.9753 -0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2322 -1.2875 -3.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0482 0.8849 2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3275 -2.1867 -2.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0863 0.9226 0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1951 0.2504 1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3899 3.2334 1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4809 2.5715 2.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7455 2.1852 1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 40 1 0 0 0 0
2 9 1 0 0 0 0
2 41 1 0 0 0 0
3 15 1 0 0 0 0
3 54 1 0 0 0 0
4 25 2 0 0 0 0
5 25 1 0 0 0 0
5 29 1 0 0 0 0
5 61 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 31 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 2 0 0 0 0
12 39 1 0 0 0 0
13 16 2 0 0 0 0
13 42 1 0 0 0 0
14 15 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
16 18 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 21 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 22 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 25 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 26 1 0 0 0 0
23 57 1 0 0 0 0
24 27 2 0 0 0 0
24 58 1 0 0 0 0
26 28 2 0 0 0 0
26 59 1 0 0 0 0
27 28 1 0 0 0 0
27 60 1 0 0 0 0
28 62 1 0 0 0 0
29 30 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
4.2 InChl
InChI=1S/C25H37NO4/c1-2-26-25(30)13-9-4-3-8-12-21-22(24(29)18-23(21)28)17-16-20(27)15-14-19-10-6-5-7-11-19/h3,5-8,10-11,16-17,20-24,27-29H,2,4,9,12-15,18H2,1H3,(H,26,30)/b8-3-,17-16+/t20-,21+,22+,23-,24+/m0/s1
4.3 InChlKey
AQOKCDNYWBIDND-FTOWTWDKSA-N
4.4 Canonical SMILES
CCNC(=O)CCCC=CCC1C(CC(C1C=CC(CCC2=CC=CC=C2)O)O)O
4.5 lsomeric SMILES
CCNC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1/C=C/[C@H](CCC2=CC=CC=C2)O)O)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
