3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 1 0 0 0 0 0999 V2000
1.4965 -1.4620 1.5890 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0518 0.7885 -1.0341 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3878 1.0822 0.5050 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4879 1.1867 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1786 -1.3512 0.1968 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8133 1.4694 -0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9185 0.4627 -0.2334 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4499 -0.9502 -0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0766 -0.2939 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5747 2.1441 -0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6284 1.5430 1.7058 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7496 -2.7538 -0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1826 -0.6399 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4308 -0.9864 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5101 0.0325 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7651 -0.2717 -0.8972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1774 2.4799 -0.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6345 1.4757 -1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2283 0.5315 0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2838 -1.0270 -1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2687 -1.6464 -0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9177 1.8167 -1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4338 2.2617 0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1584 3.1520 -0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8508 2.6090 1.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2982 1.3327 2.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4319 0.9883 2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5758 -3.4672 -0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0661 -3.1506 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4342 -2.7550 -1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2195 -2.1055 1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7470 0.1382 -0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6901 -1.9926 -0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5809 -0.4707 -0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0129 0.5858 -1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6310 -1.1424 -1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 31 1 0 0 0 0
2 7 1 0 0 0 0
2 32 1 0 0 0 0
3 15 2 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 13 2 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
-
4.2 InChl
InChI=1S/C13H20O3/c1-9(14)5-6-11-12(2,3)7-10(15)8-13(11,4)16/h5,10,15-16H,7-8H2,1-4H3
4.3 InChlKey
QMXLZUOHZGYGDY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)C=C=C1C(CC(CC1(C)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
