3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
4.1695 -0.1329 1.1210 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1035 -0.6945 0.1419 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1007 0.4491 0.6372 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6420 0.1718 0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4106 -0.2184 0.2682 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4427 -1.0688 -1.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6971 1.8444 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8450 -0.2765 -1.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9149 -1.4008 -1.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2353 -1.9559 1.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7663 2.2045 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6192 1.1466 -0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5062 1.4438 0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2424 -0.8798 1.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4589 -1.2529 -0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4520 1.4442 -1.3741 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8532 -0.8239 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9803 0.5297 1.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5885 -0.0695 1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1548 -1.9315 -1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1697 -0.2455 -1.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2708 2.6309 0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9426 1.9027 -0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6897 0.5765 -1.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8844 -0.5939 -1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0691 -1.5869 -2.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1785 -2.3358 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0088 -1.7206 2.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4342 -2.7598 0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2192 -2.4117 1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0008 2.2875 1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9561 3.1919 -0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5753 1.2235 0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3518 1.8521 1.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2898 2.2283 -0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3305 -0.7689 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1007 -1.9069 0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8312 -0.7760 2.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3323 -2.2289 0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4130 -1.4110 -1.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0670 0.7096 -1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5235 2.4597 -1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6410 -1.2573 -0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 10 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 18 1 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
5 19 1 0 0 0 0
6 9 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 11 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 16 2 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde
4.2 InChl
InChI=1S/C16H26O/c1-12-6-7-14-15(2,3)9-5-10-16(14,4)13(12)8-11-17/h11,13-14H,1,5-10H2,2-4H3/t13-,14-,16-/m0/s1
4.3 InChlKey
BFWKKBSHTOEBHL-DZKIICNBSA-N
4.4 Canonical SMILES
C[C@@]12CCCC([C@@H]1CCC(=C)[C@@H]2CC=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
