3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 56 0 1 0 0 0 0 0999 V2000
3.5946 2.2064 -1.2052 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4159 1.6637 1.5345 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4772 1.2378 0.6399 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5930 -0.3976 -1.2108 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1726 1.9696 -1.0450 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0365 1.8297 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4310 0.3985 -0.2633 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3681 1.9630 -0.5996 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5499 1.6413 -0.4126 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7763 -0.9073 -0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4030 1.3610 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1073 -1.7417 0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1527 3.3736 -1.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5852 0.1414 0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8475 0.1391 -0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3624 -2.9785 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2316 -0.6812 0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6363 -0.3408 2.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2730 -2.6755 -1.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3444 -1.6505 0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8910 -2.0567 -0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4266 0.1312 2.8968 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3048 -1.5346 2.7728 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5819 -3.0918 -2.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9867 1.2542 -1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1653 2.5703 0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0957 0.8487 0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8381 0.9175 -1.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4199 1.4610 -1.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6364 3.0124 -0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6476 2.0705 0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0355 -0.6574 -1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5339 -1.5232 -1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8706 -2.0839 1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4151 -1.1170 0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3666 4.1401 -0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1797 3.5994 -2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8897 3.4677 -2.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1525 -0.7457 0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2634 -0.0001 1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0957 -3.6626 -0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9336 -3.5327 0.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3738 0.4713 2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8948 -2.1952 1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5053 1.8602 -2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5664 -1.8449 -1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6143 -0.6027 2.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0300 1.0717 2.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7162 0.3243 3.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6127 -2.3708 2.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6865 -1.2489 3.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1546 -1.8980 2.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7113 -4.1779 -2.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2160 -2.8196 -3.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5033 -2.6157 -2.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 2.0261 0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 45 1 0 0 0 0
2 11 2 0 0 0 0
3 14 1 0 0 0 0
3 56 1 0 0 0 0
4 15 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 15 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
12 16 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
18 22 1 0 0 0 0
18 23 1 0 0 0 0
18 43 1 0 0 0 0
19 21 2 0 0 0 0
19 24 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,5S,7Z,9Z,14S)-5-hydroxy-14-(hydroxymethyl)-4,10-dimethyl-7-propan-2-ylcyclotetradeca-7,9-diene-1,6-dione
4.2 InChl
InChI=1S/C20H32O4/c1-13(2)17-10-8-14(3)6-5-7-16(12-21)18(22)11-9-15(4)19(23)20(17)24/h8,10,13,15-16,19,21,23H,5-7,9,11-12H2,1-4H3/b14-8-,17-10-/t15-,16+,19+/m1/s1
4.3 InChlKey
PTPYXTLRNJFEMB-KKWFCELZSA-N
4.4 Canonical SMILES
C[C@@H]1CCC(=O)[C@@H](CCC/C(=C\C=C(/C(=O)[C@H]1O)\C(C)C)/C)CO
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
