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
-4.4983 -1.2281 0.6021 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7847 -0.8067 -1.3335 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2401 -1.6557 0.7340 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5227 -0.2341 0.6267 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5349 0.2879 -0.4635 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8915 -0.4993 -0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1330 0.5017 0.4514 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3579 -1.7670 0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6948 1.8247 -0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6098 -2.0232 -0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6849 -2.5232 0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9804 0.0529 2.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3507 2.5503 -0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3336 2.0099 0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9186 -0.1827 0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5805 -0.1372 -1.9307 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6804 0.1094 -0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3340 2.8109 1.3092 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9873 0.8313 -0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1107 0.3518 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4636 0.9591 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1766 -0.9550 0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3175 -0.2779 -0.0975 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0368 0.0992 -1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4775 0.2259 1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7111 -2.1624 1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8717 -2.0091 -0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3336 2.1851 -1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1884 2.1204 0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5520 -2.5847 -0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1496 -2.2781 -1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1781 -2.4548 1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4851 -3.5896 0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2399 1.1018 2.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8337 -0.5459 2.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1789 -0.1930 2.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9664 2.4465 -1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5157 3.6234 -0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8802 -0.6632 0.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6227 -0.5464 1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1141 0.8911 0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9405 0.8964 -1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 -0.2652 -2.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4499 -0.7805 -2.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8258 -0.9667 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1438 0.3809 -1.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0565 2.4121 2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1733 3.8837 1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0168 1.7949 -1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5556 1.6294 0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6964 1.5036 -1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1945 -0.0547 0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1113 -0.6373 -2.0134 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 3 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
3-[2-(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
4.3 InChlKey
DYYYQLXAGIXUGM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CCCC2(C1CCC(=C)C2CC=C3CC(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
