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
5.8868 0.3150 0.4726 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5648 -1.3679 -2.3900 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2046 -3.7510 -1.2284 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6688 3.5904 0.2686 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0286 2.1057 -1.3994 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4528 0.6357 0.3534 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2362 -0.6270 -0.4961 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8429 1.0969 -0.0953 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8439 -0.2614 -1.8620 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8074 0.9100 -1.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3494 0.3844 1.8496 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7998 -1.0334 -0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9208 0.3830 2.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3306 -2.2310 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1133 -2.6345 -0.3459 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2581 1.4855 2.6865 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6786 -3.0325 1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1723 1.4835 3.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1770 -3.3706 1.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0444 2.3550 2.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0441 -2.2629 0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0972 1.8264 0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5608 -1.2951 1.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3293 -2.2057 -0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0147 2.6236 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3626 -0.2704 0.8231 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1311 -1.1808 -1.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6477 -0.2132 -0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8335 2.6578 -2.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1847 3.8845 -3.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7328 1.4109 0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8137 -1.4590 -0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0243 2.1419 0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0842 0.0244 -2.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3836 1.8122 -2.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8018 0.7382 -2.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8903 1.1718 2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8230 -0.5610 2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1093 -0.3008 -1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7271 0.6406 0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9495 -1.0880 -3.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4125 -0.5766 2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0182 -2.9674 0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6811 -1.8116 -0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7687 2.4454 2.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1429 -3.9087 1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5127 -2.2128 1.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2124 1.8780 4.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5772 0.4649 3.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3440 -4.2823 0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5007 -3.6198 2.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0601 2.3863 2.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6777 3.3894 2.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2745 -4.4961 -0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0979 1.8527 0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4316 0.7835 0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3417 -1.3261 2.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9408 -2.9561 -1.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7616 0.4853 1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3531 -1.1357 -2.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4495 1.2989 -1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2701 0.5860 -0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8205 2.9131 -2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9577 1.8771 -3.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0641 4.6803 -2.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1918 3.6464 -3.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7964 4.2733 -3.8918 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
(E)-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-ABRBVVEGSA-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
