3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 70 0 1 0 0 0 0 0999 V2000
3.5255 -3.2695 0.3527 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6133 -0.0206 2.1556 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5898 -4.2533 0.0546 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0195 2.8523 -1.7770 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7733 2.2759 0.3259 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5695 -1.1648 -0.3580 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1246 0.2609 -0.2287 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8294 -2.0390 -0.2864 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1918 0.0925 0.8598 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8650 -1.2380 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7743 -1.4008 -1.6362 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0576 1.2986 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3084 -2.8472 -1.7770 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6576 2.6635 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3543 -3.2952 -0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1311 3.6250 1.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9149 -2.4783 -0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8742 3.4512 1.8246 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7496 -2.9590 0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2312 4.4408 1.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9827 -2.1199 0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6402 4.3882 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9238 -1.0089 1.7415 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1813 -2.4549 0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2087 3.0462 -0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0635 -0.2331 1.9532 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3210 -1.6789 0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2620 -0.5680 1.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5399 1.6269 -2.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9852 1.8381 -2.7266 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6694 1.1693 -3.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 -1.3847 0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6268 0.5325 -1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2288 -2.2617 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9091 0.9192 0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2140 -1.7768 1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7298 -1.0441 -0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9155 -0.7254 -1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3913 -1.1507 -2.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3414 1.3413 -0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5110 0.9698 0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1510 -3.5442 -1.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7741 -2.9619 -2.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3520 -3.7781 0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3396 -0.1417 2.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5503 2.9014 -0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6279 4.5904 1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4917 -2.5453 -1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6457 -1.4307 -0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4620 2.4418 1.7944 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1298 3.6261 2.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0463 -4.0059 0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1423 -2.9587 1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1074 4.2529 2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1028 5.4608 1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2197 4.6232 -0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4121 5.1415 -0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9948 -0.7356 2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2389 -3.3168 -0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0170 0.6331 2.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2541 -1.9390 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1492 0.0367 1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4983 0.8367 -1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6019 2.1409 -1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4109 0.9244 -3.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0609 2.6397 -3.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3764 1.0858 -3.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0005 0.2021 -3.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6917 1.9012 -4.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 44 1 0 0 0 0
2 9 1 0 0 0 0
2 45 1 0 0 0 0
3 15 2 0 0 0 0
4 25 1 0 0 0 0
4 29 1 0 0 0 0
5 25 2 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 32 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 15 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 16 2 0 0 0 0
14 46 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 47 1 0 0 0 0
17 19 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 20 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 21 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 22 1 0 0 0 0
20 54 1 0 0 0 0
20 55 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 56 1 0 0 0 0
22 57 1 0 0 0 0
23 26 1 0 0 0 0
23 58 1 0 0 0 0
24 27 2 0 0 0 0
24 59 1 0 0 0 0
26 28 2 0 0 0 0
26 60 1 0 0 0 0
27 28 1 0 0 0 0
27 61 1 0 0 0 0
28 62 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
29 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxo-5-phenylpentyl)cyclopentyl]hept-5-enoate
4.2 InChl
InChI=1S/C26H38O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,22-25,28-29H,4,9,12-18H2,1-2H3/b8-3-/t22-,23-,24+,25-/m1/s1
4.3 InChlKey
DKYCMQSMHPIBBZ-VIZYZFHWSA-N
4.4 Canonical SMILES
CC(C)OC(=O)CCCC=CCC1C(CC(C1CCC(=O)CCC2=CC=CC=C2)O)O
4.5 lsomeric SMILES
CC(C)OC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1CCC(=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
