3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 66 0 1 0 0 0 0 0999 V2000
4.8122 -1.0280 1.1496 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1622 -2.3129 -2.0636 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4159 -1.1062 -2.4689 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1713 3.3182 -1.2814 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4646 3.1704 -0.9410 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7704 0.0063 0.2739 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5203 -1.1676 -0.6866 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2995 0.0385 0.3594 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6397 -1.0319 -1.7342 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7413 -0.1763 -1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0769 -0.1529 1.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1592 -1.1574 -1.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3944 0.9899 2.5362 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2879 -2.1673 -1.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6479 2.1001 2.6312 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0567 -2.0900 -1.8253 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4006 2.3379 1.8299 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9720 -3.2856 -1.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1973 3.8311 1.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2662 -2.8983 -0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1066 4.1111 0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0253 -2.3482 0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1639 3.4894 -0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9954 -3.2092 1.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8328 -0.9788 0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7727 -2.7007 2.8440 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6102 -0.4702 1.9295 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8091 2.5860 -2.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5799 -1.3313 3.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8670 3.6338 -3.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4326 0.9379 -0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6593 -2.1142 -0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6790 0.9823 0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2932 -0.5637 -2.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7323 -0.6357 -1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7686 0.7955 -1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9946 -0.2607 1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3890 -1.0823 2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8899 -0.2683 -1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7823 -0.9625 1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8780 -2.1797 -2.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2805 0.9011 3.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5340 -3.0605 -0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9456 2.8587 3.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4519 1.9698 2.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4164 1.7932 0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1945 -3.6955 -2.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4536 -4.0728 -1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0454 4.2156 0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1819 4.3870 2.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9234 -3.7748 -0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8173 -2.1561 -1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9497 3.7577 1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2286 5.1932 0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1420 -4.2782 1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8627 -0.2929 -0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2249 3.3691 -0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7489 -3.3710 3.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4678 0.5966 2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0642 1.8233 -2.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7813 2.0966 -2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4075 -0.9351 4.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1518 3.1763 -4.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6012 4.4099 -3.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8973 4.1242 -3.4432 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 16 2 0 0 0 0
4 23 2 0 0 0 0
5 23 1 0 0 0 0
5 28 1 0 0 0 0
5 57 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 15 2 0 0 0 0
13 42 1 0 0 0 0
14 16 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
17 19 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 20 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 21 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 22 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 23 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
24 26 1 0 0 0 0
24 55 1 0 0 0 0
25 27 2 0 0 0 0
25 56 1 0 0 0 0
26 29 2 0 0 0 0
26 58 1 0 0 0 0
27 29 1 0 0 0 0
27 59 1 0 0 0 0
28 30 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
29 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 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)-3-oxo-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
4.2 InChl
InChI=1S/C25H35NO4/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/h3,5-8,10-11,16-17,21-24,28-29H,2,4,9,12-15,18H2,1H3,(H,26,30)/b8-3-,17-16+/t21-,22-,23+,24-/m1/s1
4.3 InChlKey
OZCBJWOYRKMMPF-QWPROEHNSA-N
4.4 Canonical SMILES
CCNC(=O)CCCC=CCC1C(CC(C1C=CC(=O)CCC2=CC=CC=C2)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(=O)CCC2=CC=CC=C2)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
