3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 1 0 0 0 0 0999 V2000
8.6541 0.4089 -0.0487 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.5930 1.9728 -0.0934 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9712 -2.7882 0.2144 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6028 -2.5909 0.1599 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1602 -0.6535 0.0501 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4867 -0.1536 -1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4871 0.0224 1.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9895 -0.4534 -1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6401 -0.4256 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6804 -0.0755 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9824 0.1373 1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2652 0.7665 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4570 -1.6689 0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1587 0.0446 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7388 0.8993 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5646 -0.2298 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9507 -1.5602 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9425 -1.0538 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7652 1.2556 0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3615 2.1567 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9608 -0.1192 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7547 2.2742 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5532 1.1371 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3327 -0.9412 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1553 1.3684 0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9390 0.2700 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0726 -1.7238 0.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3485 0.9279 -1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0224 -0.6305 -2.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2422 -0.5604 2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1017 1.0320 1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4433 0.0847 -2.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1405 -1.5246 -1.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4987 0.4133 2.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4882 -2.0071 -0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1711 2.1244 0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7921 3.0796 -0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5976 -0.9981 0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9975 2.5813 0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2138 3.2560 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6350 1.2294 -0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9309 -1.8056 -0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6142 2.3185 0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 12 1 0 0 0 0
2 39 1 0 0 0 0
3 13 2 0 0 0 0
4 17 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 11 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 12 2 0 0 0 0
9 13 1 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
11 34 1 0 0 0 0
12 15 1 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
15 20 2 0 0 0 0
16 17 1 0 0 0 0
16 21 2 0 0 0 0
18 24 1 0 0 0 0
18 35 1 0 0 0 0
19 25 2 0 0 0 0
19 36 1 0 0 0 0
20 22 1 0 0 0 0
20 37 1 0 0 0 0
21 23 1 0 0 0 0
21 38 1 0 0 0 0
22 23 2 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
24 26 2 0 0 0 0
24 42 1 0 0 0 0
25 26 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[4-(4-chlorophenyl)cyclohex-3-en-1-yl]-4-hydroxynaphthalene-1,2-dione
4.2 InChl
InChI=1S/C22H17ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-5,9-12,15,24H,6-8H2
4.3 InChlKey
HZBPGPKKLODCKG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(=CCC1C2=C(C3=CC=CC=C3C(=O)C2=O)O)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
