3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
4.9220 -2.3866 0.6121 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6939 1.3433 -1.2718 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5343 -1.0986 -0.8203 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4680 0.0662 1.9860 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4257 -2.0018 -1.0215 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2248 -0.2383 -0.2304 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4339 0.5158 0.4595 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8463 -0.1766 0.3656 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1080 0.4672 0.2637 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2378 -1.7209 0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6995 -1.6697 0.7816 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4326 2.0200 0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5868 -2.4079 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2744 -0.1990 -1.7789 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1119 2.6925 0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0744 1.9542 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5308 -0.0332 -1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8142 0.4869 1.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4035 -0.2508 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9810 2.6029 -0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5952 0.4094 0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8505 0.0074 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1065 0.6260 0.7301 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1875 -1.1499 -0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0742 0.1416 -0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2010 0.4854 1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0927 0.4237 1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4916 -2.3010 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9556 -1.7817 1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4604 -1.7189 1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5795 2.1754 -0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2301 2.5584 0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5229 -3.4349 0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8400 -2.5191 -1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3652 -0.6252 -2.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3734 0.8132 -2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0817 -0.7986 -2.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1350 3.7366 0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0187 2.7199 1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9835 -0.4945 -1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5282 -0.4875 -1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9843 1.5496 1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4231 0.4027 2.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8020 0.0130 1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3663 -1.2833 0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5043 -0.2634 -1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5406 -2.0920 1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8238 2.1242 -1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8743 3.6660 -1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4538 1.2561 1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1374 1.4232 -2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0771 1.7158 0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0773 -0.0501 0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1448 0.8334 -1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3349 0.4330 2.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 47 1 0 0 0 0
2 17 1 0 0 0 0
2 51 1 0 0 0 0
3 24 1 0 0 0 0
3 25 1 0 0 0 0
4 23 1 0 0 0 0
4 55 1 0 0 0 0
5 24 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 16 1 0 0 0 0
9 19 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
12 15 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 20 2 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 22 2 0 0 0 0
21 50 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3Z,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
4.2 InChl
InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5-/t14-,15-,16+,17-,19+,20+/m1/s1
4.3 InChlKey
BOJKULTULYSRAS-QPSYGYIJSA-N
4.4 Canonical SMILES
CC12CCC(C(C1CCC(=C)C2CC=C3C(COC3=O)O)(C)CO)O
4.5 lsomeric SMILES
C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C/C=C\3/[C@@H](COC3=O)O)(C)CO)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
