3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 0 0 0 0 0 0999 V2000
0.6755 -1.6512 -1.7847 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2251 1.4368 -0.1449 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8038 1.6792 0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3541 0.0090 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7687 1.3246 -0.7173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2466 0.2239 1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7277 1.7299 -0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1270 -1.9993 0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5719 -1.5620 0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4344 1.6770 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6573 -1.2625 -0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0394 -0.6674 1.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5029 -0.1230 0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2256 1.6738 -1.6858 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3542 -2.0885 -0.7787 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2966 1.0727 0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0505 -1.4731 0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4311 2.1402 1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6719 2.2774 0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5214 1.2298 -1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4806 2.1531 -0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9047 -0.1229 0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8415 0.2086 2.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3077 -1.7881 1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0272 -3.0790 0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2210 1.7498 1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3951 -0.3858 2.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7954 0.7570 -1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4253 1.7192 -2.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8854 2.5265 -1.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1992 -3.1686 -0.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0358 -1.6106 -1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4317 -1.9422 -0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6776 1.9393 1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8611 0.8333 1.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8665 -1.6759 1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1359 -1.4805 0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6668 -2.3111 0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7223 1.6875 -0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 16 1 0 0 0 0
2 39 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 13 2 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 12 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 10 2 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 12 2 0 0 0 0
9 15 1 0 0 0 0
10 26 1 0 0 0 0
12 27 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3E,7E,10E)-10-(1-hydroxypropan-2-ylidene)-3,7-dimethylcyclodeca-3,7-dien-1-one
4.2 InChl
InChI=1S/C15H22O2/c1-11-5-4-6-12(2)9-15(17)14(8-7-11)13(3)10-16/h6-7,16H,4-5,8-10H2,1-3H3/b11-7+,12-6+,14-13+
4.3 InChlKey
OYONKNQJEXRUQZ-UPXYLJBOSA-N
4.4 Canonical SMILES
CC1=CCC(=C(C)CO)C(=O)CC(=CCC1)C
4.5 lsomeric SMILES
C/C/1=C\C/C(=C(/C)\CO)/C(=O)C/C(=C/CC1)/C
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
