3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 40 0 1 0 0 0 0 0999 V2000
5.3504 0.2731 0.1086 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8725 -0.8851 -1.1703 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4370 -0.1003 -0.8759 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7789 -1.4450 0.7300 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6935 0.6401 0.2733 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1581 -0.7909 1.7589 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5854 -0.4875 1.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2085 -0.5299 -0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1163 0.2649 -1.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3796 0.2018 -1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6941 -0.4912 -0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2471 -2.7792 0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1379 1.0223 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3724 0.5757 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1199 0.0307 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5980 2.2467 0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8703 0.6258 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6441 1.6280 0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6818 -1.6927 1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1373 1.5073 0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2249 -1.4634 2.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3038 0.1316 2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1497 -0.1963 2.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0626 -1.4049 0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5027 -0.6929 -1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4336 1.0137 -1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8187 0.8078 -1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8854 -0.2910 -1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1371 -1.4781 -0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6420 -2.6563 -0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0137 -3.4477 1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0071 -3.2853 -0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9628 1.5660 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2171 0.3762 1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9261 3.0122 0.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6312 2.5489 0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2741 2.6347 0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7042 1.5793 0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5335 1.3980 1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0152 -0.3723 -0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 40 1 0 0 0 0
2 15 2 0 0 0 0
3 17 2 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 13 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
6 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
11 14 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 16 2 0 0 0 0
14 17 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(1R,5S)-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoic acid
4.2 InChl
InChI=1S/C15H22O3/c1-10-4-6-14(12(3)15(17)18)9-8-13(10)7-5-11(2)16/h8,10,14H,3-7,9H2,1-2H3,(H,17,18)/t10-,14+/m0/s1
4.3 InChlKey
NIQIMYXBAQAIAT-IINYFYTJSA-N
4.4 Canonical SMILES
CC1CCC(CC=C1CCC(=O)C)C(=C)C(=O)O
4.5 lsomeric SMILES
C[C@H]1CC[C@H](CC=C1CCC(=O)C)C(=C)C(=O)O
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
