3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
28 27 0 1 0 0 0 0 0999 V2000
1.7262 0.4991 0.0359 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1593 0.0081 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7636 1.8924 -0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9759 -0.4443 -0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2074 -1.3477 1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3552 -0.6152 -0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2089 0.0937 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5470 -0.0075 0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2769 0.8142 1.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4443 -0.8929 -0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2492 0.5738 1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6754 0.7395 0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7289 -0.0513 -0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2950 2.5968 0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7558 2.2906 -0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2768 1.8790 -1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5431 -0.9877 -1.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8015 -2.1419 0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6415 -1.3289 1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2435 -1.6101 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8007 -1.3069 -1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7342 0.8010 0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0093 1.4673 0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6046 1.4498 1.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8059 0.1591 1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9822 -1.5890 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1813 -0.2854 -1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9135 -1.4905 -1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 11 1 0 0 0 0
2 5 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 6 2 0 0 0 0
4 17 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
7 8 2 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4Z,6R)-2,6-dimethylocta-2,4-diene
4.2 InChl
InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h6-8,10H,5H2,1-4H3/b8-6-/t10-/m1/s1
4.3 InChlKey
YDPXEIXLONTGCJ-BJPMOSCESA-N
4.4 Canonical SMILES
CC[C@@H](C)/C=C\C=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
