3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 63 0 1 0 0 0 0 0999 V2000
0.3427 -3.4119 -1.3928 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5429 -3.8142 0.4540 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4763 1.2876 -0.8728 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5474 4.5487 -0.5220 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6577 2.3823 -1.1878 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4764 -1.7630 -0.0345 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9756 -1.4580 0.0947 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3732 -2.4358 -1.4105 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6127 -2.7336 -0.4700 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7419 -3.0800 -1.6793 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5872 -0.5304 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4030 -1.1165 1.5154 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8936 -0.9025 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8064 0.3213 0.1220 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8653 -0.8456 1.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2839 -0.0704 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5015 0.3287 1.6076 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2170 0.9935 0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8194 1.6032 1.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6667 0.6133 0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3720 2.2142 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6943 3.5260 -0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3649 1.0040 -0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3098 -0.1296 1.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7061 0.6521 -0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6509 -0.4815 1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3490 -0.0906 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2113 3.3886 -0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1748 -2.4756 0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2288 -0.6190 -0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1430 -1.7125 -2.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6614 -2.5861 -0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6700 -4.1584 -1.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1735 -2.6149 -2.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8516 0.1905 -0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7566 -0.0299 1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1217 -1.9343 2.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8209 -0.2653 1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0896 -1.3483 -1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1450 -1.6482 0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3329 -3.8412 -2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6218 0.7747 1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9470 -4.5895 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4646 -1.7086 2.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5301 -0.2307 -1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4637 -1.0185 0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5698 0.3714 1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9954 1.1404 1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0450 1.9655 0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9937 2.0899 -0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9601 2.3249 2.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7390 1.4737 1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2624 1.4856 -0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4477 2.3982 0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8386 4.2595 0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1608 3.9204 -1.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8743 1.5812 -1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7760 -0.4415 2.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2495 0.9559 -1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1516 -1.0603 2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3931 -0.3649 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5884 4.4676 -0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 41 1 0 0 0 0
2 9 1 0 0 0 0
2 43 1 0 0 0 0
3 14 1 0 0 0 0
3 50 1 0 0 0 0
4 28 1 0 0 0 0
4 62 1 0 0 0 0
5 28 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 15 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
15 17 2 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
16 46 1 0 0 0 0
17 19 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 51 1 0 0 0 0
19 52 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 28 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 25 1 0 0 0 0
23 57 1 0 0 0 0
24 26 2 0 0 0 0
24 58 1 0 0 0 0
25 27 2 0 0 0 0
25 59 1 0 0 0 0
26 27 1 0 0 0 0
26 60 1 0 0 0 0
27 61 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-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoic acid
4.2 InChl
InChI=1S/C23H34O5/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/h1,3-6,8-9,18-22,24-26H,2,7,10-16H2,(H,27,28)/b6-1-/t18-,19+,20+,21-,22+/m0/s1
4.3 InChlKey
HNPFPERDNWXAGS-NFVOFSAMSA-N
4.4 Canonical SMILES
C1C(C(C(C1O)CC=CCCCC(=O)O)CCC(CCC2=CC=CC=C2)O)O
4.5 lsomeric SMILES
C1[C@H]([C@@H]([C@H]([C@H]1O)C/C=C\CCCC(=O)O)CC[C@H](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
