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
-1.9850 -2.1403 0.2425 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6203 -1.2063 -2.2973 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2118 3.7159 -0.4093 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2457 -2.5146 -2.4471 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4130 1.0123 2.6835 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7685 -2.7363 0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3969 -3.9005 -0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9856 -3.4061 2.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3081 -5.0362 0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6538 -4.7388 1.6877 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9574 -0.8062 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5754 1.4622 0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6065 0.0938 0.9747 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8951 1.9308 -0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2769 -0.3376 -1.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1943 2.4168 1.8131 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2459 1.0309 -1.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9687 0.4487 -0.7724 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2549 2.9078 1.7257 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8668 3.3913 -0.8776 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7565 -0.9502 -1.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4586 0.6327 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0935 0.6313 0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2833 1.7841 1.7333 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2082 3.9165 -1.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1593 1.5870 0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3430 -1.2004 -1.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7798 2.0115 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0531 -2.0109 0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6504 -4.1839 -0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5446 -3.6790 -1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6049 -2.8143 2.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0205 -3.5966 2.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8222 -6.0104 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2248 -5.0543 -0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7411 -4.6637 1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3073 -5.5332 2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3658 -0.2720 1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8950 3.2575 1.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3221 1.9029 2.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7095 1.1983 -1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4802 1.3869 -2.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4780 3.5563 2.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4092 3.5199 0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5917 4.0159 -0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0946 3.5682 -1.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0100 -1.7329 -0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4595 -1.0927 -2.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7723 -0.1296 0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0661 0.4795 -1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2516 -0.0611 1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0027 2.2760 -0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5217 3.4212 -2.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1320 4.9905 -1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0962 -0.4873 -2.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6020 -1.1061 -1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2990 2.1747 1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8601 2.1128 0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4567 2.8010 -0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8076 -0.7043 -3.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0409 4.0750 -0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3343 -2.6268 -2.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 11 1 0 0 0 0
2 15 1 0 0 0 0
2 60 1 0 0 0 0
3 25 1 0 0 0 0
3 61 1 0 0 0 0
4 27 1 0 0 0 0
4 62 1 0 0 0 0
5 24 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 32 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
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 15 2 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
13 38 1 0 0 0 0
14 17 2 0 0 0 0
14 20 1 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 42 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
18 23 1 0 0 0 0
18 41 1 0 0 0 0
19 24 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 25 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 27 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 28 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 26 2 0 0 0 0
23 51 1 0 0 0 0
24 26 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 52 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
28 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
(E,6S)-1-[5-cyclopentyloxy-4-hydroxy-2-(2-hydroxyethyl)phenyl]-6-ethyl-8-hydroxyoct-4-en-3-one
4.2 InChl
InChI=1S/C23H34O5/c1-2-17(11-13-24)7-9-20(26)10-8-18-16-23(28-21-5-3-4-6-21)22(27)15-19(18)12-14-25/h7,9,15-17,21,24-25,27H,2-6,8,10-14H2,1H3/b9-7+/t17-/m1/s1
4.3 InChlKey
CIPFPOVVQPFNGD-UGAXZCSASA-N
4.4 Canonical SMILES
CC[C@@H](CCO)/C=C/C(=O)CCC1=CC(=C(C=C1CCO)O)OC2CCCC2
4.5 lsomeric SMILES
-
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
