3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
1.6316 0.2333 2.6526 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.6756 1.0012 0.5117 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0619 2.1449 0.8451 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1932 -1.8244 0.3247 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5378 2.3321 0.5909 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0773 0.7066 0.9959 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2643 -0.4064 0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3093 1.1423 0.1529 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0996 -0.2442 0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8619 -1.6262 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8782 -1.2676 -0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9449 1.6867 -1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0965 -2.6642 -0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2711 -2.4871 -0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2949 -1.0298 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0201 2.8704 -1.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8329 0.1527 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0292 1.2520 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4374 1.1311 -2.3369 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7209 -3.1034 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4753 1.5976 1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0125 0.3138 0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4947 -3.6379 -0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8501 -3.3069 -1.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9045 -1.8246 -0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0198 2.6092 -0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4031 3.6936 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9162 3.2466 -2.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2753 1.7905 1.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8895 0.3378 -0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1055 0.2771 -2.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1818 1.5151 -3.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7902 -3.0838 0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6369 -3.2979 -1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2775 -3.9008 0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
2 9 1 0 0 0 0
2 18 1 0 0 0 0
3 8 1 0 0 0 0
3 29 1 0 0 0 0
4 10 1 0 0 0 0
4 20 1 0 0 0 0
5 18 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
8 12 1 0 0 0 0
8 22 1 0 0 0 0
9 11 2 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
12 19 2 0 0 0 0
13 14 2 0 0 0 0
13 23 1 0 0 0 0
14 24 1 0 0 0 0
15 17 2 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
17 18 1 0 0 0 0
17 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-(1-chloro-2-hydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one
4.2 InChl
InChI=1S/C15H15ClO4/c1-8(2)14(18)13(16)12-10(19-3)6-4-9-5-7-11(17)20-15(9)12/h4-7,13-14,18H,1H2,2-3H3
4.3 InChlKey
HROGOCUMIJWOHN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=C)C(C(C1=C(C=CC2=C1OC(=O)C=C2)OC)Cl)O
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
