3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
2.3653 0.6351 0.9164 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5734 0.8030 -3.2674 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0964 -0.5751 -1.4432 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5864 0.3492 1.4124 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9833 -0.3664 -0.6019 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8121 1.7137 0.2126 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6067 0.9526 -1.1186 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0581 0.0868 0.4581 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1369 -1.1993 0.0304 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4885 1.4295 0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9796 1.0295 0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7773 -0.4735 1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4745 0.1233 -0.0842 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6877 -2.6080 0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1423 3.1974 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7509 1.6711 -2.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0233 -1.2490 -0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1312 2.2322 1.7975 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8719 -3.4240 0.9326 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0235 -3.3054 -0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5128 -1.0522 -0.2515 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5859 0.0297 0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5351 -0.9137 -1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5716 0.7427 -1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0500 -0.5812 1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9173 -1.3033 -0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9060 1.1606 0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1454 1.5256 1.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1600 -0.6033 2.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7546 -0.9088 1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5672 0.7843 -0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9516 -2.5645 1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3973 3.6821 0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3008 3.7506 -0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0016 3.3174 -0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2140 2.0320 -1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2906 2.5473 -2.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7455 -1.5757 -1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6808 -1.9892 0.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3033 3.1840 2.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0511 1.9644 2.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6952 -3.4339 0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2512 -3.0421 1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5757 -4.4640 1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6457 -3.2486 -1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0391 -2.9053 -0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8689 -4.3679 -0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0136 -1.9643 0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1873 0.2298 -3.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5666 0.1657 -1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 22 1 0 0 0 0
2 16 1 0 0 0 0
2 49 1 0 0 0 0
3 21 1 0 0 0 0
3 50 1 0 0 0 0
4 22 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
7 16 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 25 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 26 1 0 0 0 0
10 18 2 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 17 1 0 0 0 0
13 31 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 21 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,5S)-3-hydroxy-5-[(1R,4R,5S,6R,8S)-8-(hydroxymethyl)-1-methyl-7-methylidene-4-propan-2-yl-6-bicyclo[3.2.1]octanyl]oxolan-2-one
4.2 InChl
InChI=1S/C18H28O4/c1-9(2)11-5-6-18(4)10(3)15(16(11)12(18)8-19)14-7-13(20)17(21)22-14/h9,11-16,19-20H,3,5-8H2,1-2,4H3/t11-,12+,13-,14+,15-,16+,18+/m1/s1
4.3 InChlKey
PTGFDIFCKGMAJK-BCHHIPDFSA-N
4.4 Canonical SMILES
CC(C)C1CCC2(C(C1C(C2=C)C3CC(C(=O)O3)O)CO)C
4.5 lsomeric SMILES
CC(C)[C@H]1CC[C@@]2([C@H]([C@H]1[C@H](C2=C)[C@@H]3C[C@H](C(=O)O3)O)CO)C
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
