3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 0 0 0 0 0 0999 V2000
4.4325 0.0129 -1.4268 S 0 0 0 0 0 0 0 0 0 0 0 0
2.1117 0.2724 2.6413 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3419 -5.0788 -0.9778 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1065 6.1040 -0.5994 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5045 -0.3770 -0.5123 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7626 -0.3748 0.2886 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7214 -1.6183 -0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0563 0.4722 0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2307 -1.3245 -0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5774 0.8362 0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9313 -0.6730 -0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3976 -0.2929 0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3925 -1.5504 -1.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7405 0.6159 -0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4239 -0.5737 -0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9554 0.0731 1.8725 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3514 -0.1280 1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0631 -0.4923 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5946 0.1547 2.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7700 -0.0422 1.4909 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7897 -0.3365 0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3293 -1.6271 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2761 0.6406 -0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2682 -1.5832 -0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9733 2.0532 -0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0796 -2.8729 0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9553 -2.7388 -1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7595 -4.0210 0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6873 -3.9522 -0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7037 2.9557 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9527 2.5058 -1.2425 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4118 4.3182 0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6609 3.8683 -1.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3906 4.7746 -0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9976 -2.2609 -1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8707 -2.1947 0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2182 -0.0266 1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5863 1.4290 0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6842 -2.2729 -0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0574 -0.9136 -1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4332 1.4852 -0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2763 1.4117 1.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1265 -1.2291 0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0636 -1.1546 -2.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4873 -1.6026 -1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0493 -2.5856 -1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6450 1.1199 0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4615 1.3174 -1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8098 0.4046 -0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7093 -0.8486 -1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6749 0.2855 2.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6347 -0.7212 -0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3001 0.4386 3.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3563 -2.9472 1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6810 -2.6824 -2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5541 -4.9686 0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5020 2.6161 1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3758 1.8137 -1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9835 5.0193 0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8631 4.2110 -1.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9488 -4.8519 -1.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3736 6.2405 -1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 24 1 0 0 0 0
2 20 2 0 0 0 0
3 29 1 0 0 0 0
3 61 1 0 0 0 0
4 34 1 0 0 0 0
4 62 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 10 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 39 1 0 0 0 0
9 40 1 0 0 0 0
10 41 1 0 0 0 0
10 42 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 43 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 18 1 0 0 0 0
15 50 1 0 0 0 0
16 19 2 0 0 0 0
16 51 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 52 1 0 0 0 0
19 53 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
22 26 1 0 0 0 0
23 25 1 0 0 0 0
24 27 1 0 0 0 0
25 30 2 0 0 0 0
25 31 1 0 0 0 0
26 28 2 0 0 0 0
26 54 1 0 0 0 0
27 29 2 0 0 0 0
27 55 1 0 0 0 0
28 29 1 0 0 0 0
28 56 1 0 0 0 0
30 32 1 0 0 0 0
30 57 1 0 0 0 0
31 33 2 0 0 0 0
31 58 1 0 0 0 0
32 34 2 0 0 0 0
32 59 1 0 0 0 0
33 34 1 0 0 0 0
33 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone
4.2 InChl
InChI=1S/C28H28N2O3S/c1-18(2)29-13-15-30(16-14-29)21-7-3-19(4-8-21)27(33)26-24-12-11-23(32)17-25(24)34-28(26)20-5-9-22(31)10-6-20/h3-12,17-18,31-32H,13-16H2,1-2H3
4.3 InChlKey
LQEOPHGPHCWOAC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N1CCN(CC1)C2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)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
