3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
-5.0645 0.4641 0.3601 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5940 2.5951 -0.5435 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7150 -1.5929 -0.6126 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9525 -0.7667 -0.5740 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2513 0.3883 0.4568 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6722 1.0569 0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4197 -1.1527 -0.5039 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3351 -0.2861 -1.9967 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8348 -0.0181 1.8901 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9897 1.3990 -1.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7624 0.2492 -2.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7399 -2.0770 -0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3658 -0.4457 1.9641 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0280 -1.4842 0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8158 0.2214 0.9664 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6662 2.4020 1.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5596 -0.1115 -1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5573 -2.6465 1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9660 -0.6075 -0.9913 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9272 -0.0025 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8406 1.2538 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3116 -0.5094 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2977 1.6710 0.4976 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5644 1.2028 0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2921 -2.0555 -1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2003 -1.0986 -2.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6761 0.5287 -2.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9689 0.8194 2.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4684 -0.8294 2.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0260 1.7480 -1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3581 2.2396 -1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4959 -0.5453 -1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9369 0.6103 -3.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6261 -2.4217 0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8069 -1.9955 -0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3855 -2.8885 -0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2682 0.4347 1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1540 -0.8103 2.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7483 0.7995 0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0357 -0.6831 0.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6064 -0.0650 2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5823 2.2514 2.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5939 2.9604 0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8355 3.0425 0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3575 0.0559 -2.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4343 0.8574 -0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7862 -3.3954 0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8217 -2.8747 2.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1947 -1.5160 -1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5150 1.0187 1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1935 2.0206 0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5651 2.1466 1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0265 2.3906 -1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 23 1 0 0 0 0
2 23 1 0 0 0 0
2 53 1 0 0 0 0
3 22 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 24 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
7 25 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 18 2 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 20 2 0 0 0 0
19 49 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
23 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3E)-3-[2-[(4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-hydroxyoxolan-2-one
4.2 InChl
InChI=1S/C20H30O3/c1-13-6-9-16-19(2,3)10-5-11-20(16,4)15(13)8-7-14-12-17(21)23-18(14)22/h7,15-17,21H,1,5-6,8-12H2,2-4H3/b14-7+/t15?,16-,17?,20+/m0/s1
4.3 InChlKey
DYYYQLXAGIXUGM-ADFWPNBCSA-N
4.4 Canonical SMILES
C[C@]12CCCC([C@@H]1CCC(=C)C2C/C=C/3\CC(OC3=O)O)(C)C
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
