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
0.3390 -3.4104 -1.3948 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5386 -3.8149 0.4527 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4786 1.2896 -0.8725 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5637 4.5506 -0.5220 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6676 2.3844 -1.1886 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4728 -1.7626 -0.0352 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9722 -1.4582 0.0945 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3698 -2.4346 -1.4117 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6090 -2.7337 -0.4707 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7384 -3.0791 -1.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5841 -0.5298 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3992 -1.1177 1.5155 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8968 -0.9012 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8091 0.3228 0.1218 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8622 -0.8513 1.7391 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2866 -0.0684 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5019 0.3210 1.6096 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2195 0.9953 0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8244 1.5978 1.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6693 0.6154 0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3802 2.2071 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7070 3.5211 -0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3678 1.0072 -0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3121 -0.1279 1.4048 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7091 0.6558 -0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6533 -0.4794 1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2239 3.3887 -0.7662 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3519 -0.0875 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1707 -2.4756 0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2259 -0.6190 -0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1401 -1.7108 -2.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6577 -2.5864 -0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1703 -2.6136 -2.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6662 -4.1574 -1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8490 0.1915 -0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7536 -0.0300 1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8192 -0.2647 1.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1150 -1.9347 2.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0927 -1.3465 -1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1486 -1.6473 0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3294 -3.8392 -2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6244 0.7757 1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9424 -4.5901 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4586 -1.7160 2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4668 -1.0168 0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5328 -0.2279 -1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5702 0.3604 1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9981 1.1415 1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0473 1.9675 0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9960 2.0919 -0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7436 1.4717 1.1061 H 1 0 0 0 0 0 0 0 0 0 0 0
4.9666 2.3189 2.0199 H 1 0 0 0 0 0 0 0 0 0 0 0
6.4563 2.3877 0.0256 H 1 0 0 0 0 0 0 0 0 0 0 0
5.2690 1.4790 -0.9036 H 1 0 0 0 0 0 0 0 0 0 0 0
5.1758 3.9144 -1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8529 4.2540 0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8773 1.5849 -1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7780 -0.4406 2.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2529 0.9604 -1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1537 -1.0586 2.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3962 -0.3614 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6046 4.4727 -0.7131 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 27 1 0 0 0 0
4 62 1 0 0 0 0
5 27 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 27 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 28 2 0 0 0 0
25 59 1 0 0 0 0
26 28 1 0 0 0 0
26 60 1 0 0 0 0
28 61 1 0 0 0 0
M ISO 4 51 2 52 2 53 2 54 2
4. 国际命名与标识
4.1 IUPAC Name
(Z)-3,3,4,4-tetradeuterio-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/i2D2,7D2
4.3 InChlKey
HNPFPERDNWXAGS-GPPKKVIBSA-N
4.4 Canonical SMILES
C1C(C(C(C1O)CC=CCCCC(=O)O)CCC(CCC2=CC=CC=C2)O)O
4.5 lsomeric SMILES
[2H]C([2H])(CC(=O)O)C([2H])([2H])/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1CC[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
