3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 61 0 1 0 0 0 0 0999 V2000
2.7718 -3.6220 1.2971 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6568 -3.6661 0.2887 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7036 2.6936 0.3382 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3073 2.8661 1.9163 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5594 3.1240 -0.2105 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3234 -1.7685 -0.2538 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8186 -1.7500 0.0594 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6767 -3.2479 -0.0721 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2944 -3.0519 -0.5721 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5109 -3.9766 -0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1387 -0.8349 0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1118 -0.5417 -0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6287 -0.8363 0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5766 0.3173 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2858 1.5290 -0.2436 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3286 -0.0965 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7797 1.4859 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7023 0.8860 -1.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5377 0.3124 -0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1999 2.3259 -1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0201 0.3230 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9492 2.8926 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5084 -0.3311 0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8707 0.9870 -1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4852 2.9624 0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8795 -0.3212 1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2418 0.9969 -0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7461 0.3428 0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4808 -1.4980 -1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6705 -1.7966 1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6277 -3.5036 -0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1881 -2.8958 -1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7248 -4.0810 -1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3436 -4.9723 -0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9576 -1.0680 1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7574 0.1861 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1677 -0.3661 -1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8933 -3.5446 1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3926 -3.0404 0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1873 -1.5303 1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6298 0.1505 1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1618 1.6077 -1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4080 -0.2152 -0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9053 1.4636 1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2406 2.4320 -0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6092 0.8681 -1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9624 0.5698 -2.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3755 0.3208 -1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1233 -0.6425 -0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7107 2.9637 -1.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2766 2.3685 -1.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1638 3.4670 -0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4800 2.2900 0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3481 3.9116 0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8411 -0.8490 1.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4872 1.5010 -2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2723 -0.8299 1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9167 1.5145 -1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8137 0.3509 0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3600 2.9261 2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 38 1 0 0 0 0
2 9 1 0 0 0 0
2 39 1 0 0 0 0
3 15 1 0 0 0 0
3 52 1 0 0 0 0
4 25 1 0 0 0 0
4 60 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 29 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 2 0 0 0 0
12 37 1 0 0 0 0
13 16 2 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 20 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 22 1 0 0 0 0
20 50 1 0 0 0 0
20 51 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 53 1 0 0 0 0
22 54 1 0 0 0 0
23 26 1 0 0 0 0
23 55 1 0 0 0 0
24 27 2 0 0 0 0
24 56 1 0 0 0 0
26 28 2 0 0 0 0
26 57 1 0 0 0 0
27 28 1 0 0 0 0
27 58 1 0 0 0 0
28 59 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,3R)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
4.2 InChl
InChI=1S/C23H32O5/c24-18(13-12-17-8-4-3-5-9-17)14-15-20-19(21(25)16-22(20)26)10-6-1-2-7-11-23(27)28/h1,3-6,8-9,14-15,18-22,24-26H,2,7,10-13,16H2,(H,27,28)/b6-1-,15-14+/t18-,19-,20-,21+,22-/m1/s1
4.3 InChlKey
YFHHIZGZVLHBQZ-MTDOSWCTSA-N
4.4 Canonical SMILES
C1C(C(C(C1O)C=CC(CCC2=CC=CC=C2)O)CC=CCCCC(=O)O)O
4.5 lsomeric SMILES
C1[C@@H]([C@@H]([C@H]([C@@H]1O)/C=C/[C@@H](CCC2=CC=CC=C2)O)C/C=C\CCCC(=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
