3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
8.6271 -0.3580 -0.7037 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.5403 0.9503 0.8752 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8438 0.4643 -1.3944 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6469 -1.2774 0.7231 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5824 2.1475 -0.3124 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7570 0.6343 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6058 0.3894 -1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0217 -0.3899 1.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5897 -1.0646 -1.6555 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9938 -1.8327 0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9210 -2.0316 -0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2947 0.6628 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1970 0.9966 0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4292 -0.1604 0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0520 -0.1103 0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5527 1.0911 0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5889 2.2015 0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2120 2.2531 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7283 -0.1788 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0040 1.1139 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0196 -1.2748 0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1690 -0.2216 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6069 -2.6440 0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0362 0.0089 1.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6766 -0.4942 -1.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4156 -0.0333 0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0560 -0.5363 -1.5192 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9255 -0.3058 -0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9974 1.6384 0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2927 1.0431 -2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6442 0.6625 -0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0178 -0.1924 1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3191 -0.2856 2.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6077 -1.3159 -2.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3141 -1.1912 -2.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2906 -2.5076 1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9693 -2.1057 0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9612 -1.8843 -0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8400 -3.0629 -0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9046 -1.0986 1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1829 3.1055 0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2434 3.2006 -0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4063 -2.9835 1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6870 -2.6976 0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1408 -3.3537 0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6540 0.2228 2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0116 -0.6757 -2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0811 0.1481 1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4391 -0.7499 -2.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 12 2 0 0 0 0
4 15 1 0 0 0 0
4 21 1 0 0 0 0
5 20 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
13 14 2 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 40 1 0 0 0 0
15 16 2 0 0 0 0
16 18 1 0 0 0 0
16 20 1 0 0 0 0
17 18 2 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
21 23 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 26 1 0 0 0 0
24 46 1 0 0 0 0
25 27 2 0 0 0 0
25 47 1 0 0 0 0
26 28 2 0 0 0 0
26 48 1 0 0 0 0
27 28 1 0 0 0 0
27 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] cyclohexanecarboxylate
4.2 InChl
InChI=1S/C23H21ClO4/c1-14-21(15-7-9-17(24)10-8-15)22(25)19-12-11-18(13-20(19)27-14)28-23(26)16-5-3-2-4-6-16/h7-13,16H,2-6H2,1H3
4.3 InChlKey
PJUKLLOJAGRZTG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)C2=C(O1)C=C(C=C2)OC(=O)C3CCCCC3)C4=CC=C(C=C4)Cl
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
