3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 1 0 0 0 0 0999 V2000
-2.6847 0.9593 -2.2541 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3907 1.4421 0.0486 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7665 -1.0013 0.2800 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4981 -0.0864 0.1161 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8999 -0.7969 0.2278 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6151 -2.2817 -0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8952 -2.0877 -0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0366 -0.1849 -0.1628 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2903 -3.0074 -0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6250 1.2106 0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9965 0.1324 -0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0205 -1.4385 1.7500 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3432 -1.1291 1.6660 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0690 1.2055 0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9949 1.8304 0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3582 -0.5297 -0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1607 0.0029 -1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3496 1.9189 0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4144 0.3670 -0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4550 0.9352 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4802 1.8260 -0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6592 0.7134 1.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5326 0.2506 -0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6679 -2.0335 -1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4458 -2.9710 -0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7974 -2.6868 -0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8871 -1.8238 -1.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9391 -0.7271 0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2298 -3.4174 0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2384 -3.8667 -1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0786 1.9601 0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3605 1.0276 2.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7692 0.3803 -1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0283 1.0826 0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9672 -0.6076 2.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0209 -1.8780 1.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3348 -2.2140 2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7061 -0.2394 2.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5335 -1.5287 2.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1274 -1.8928 1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0792 2.8255 1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4019 -1.4462 -0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6263 -0.8141 0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6838 -0.8026 -2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3293 2.9215 0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3134 0.5619 -1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4833 1.4071 -0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3003 1.9370 -1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4555 2.8246 -0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1714 1.5728 1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7223 0.6091 1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2810 -0.1714 1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 18 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 12 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 9 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 15 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 16 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 15 2 0 0 0 0
14 18 1 0 0 0 0
15 41 1 0 0 0 0
16 19 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
19 20 2 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4aS,5S,8aS)-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
4.2 InChl
InChI=1S/C20H30O2/c1-15(2)7-5-10-19(3)11-6-12-20(4)17(14-22)16(13-21)8-9-18(19)20/h7-8,13-14,17-18H,5-6,9-12H2,1-4H3/t17-,18+,19-,20-/m1/s1
4.3 InChlKey
CJRSLLMDIKKFIM-IYWMVGAKSA-N
4.4 Canonical SMILES
CC(=CCC[C@@]1(CCC[C@]2([C@H]1CC=C([C@H]2C=O)C=O)C)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
