3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
-2.4763 -1.7892 -0.2779 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5194 -3.8360 0.0752 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0570 0.2931 0.5366 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7276 0.0518 -0.5443 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1984 0.9667 1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4969 -0.9321 -0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2883 1.2762 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5859 -0.6223 -1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0192 -0.0033 1.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1838 -0.6248 0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7642 0.3494 -1.5308 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2790 0.2244 0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3936 -0.3871 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2898 -1.9554 0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2731 1.6235 0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4770 0.3453 -0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3518 2.3716 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4587 -2.6154 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4521 1.7332 -0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6593 -0.3303 -1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3234 3.8607 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6191 0.3523 1.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8698 1.9130 1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6874 -1.3891 -0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8702 -1.6752 0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9127 2.0129 -0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1369 1.7349 0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9161 -1.5675 -1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1657 -0.0071 -1.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4228 -0.6870 2.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7521 0.8920 2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6327 0.8112 -1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4073 1.0243 -2.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1208 -0.5725 -2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4916 -2.6178 1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4304 2.1639 0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2853 2.3218 -0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4153 0.3891 -1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3547 -0.9142 -2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1362 -0.9949 -0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8360 4.1859 1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7791 4.2797 -0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3353 4.2798 0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 18 1 0 0 0 0
2 18 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 14 2 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
13 16 2 0 0 0 0
14 18 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,8-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]chromen-2-one
4.2 InChl
InChI=1S/C17H22N2O2/c1-12-8-13(2)17-15(9-12)14(10-16(20)21-17)11-19-6-4-18(3)5-7-19/h8-10H,4-7,11H2,1-3H3
4.3 InChlKey
NRVJNHFDWADJFK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C2C(=C1)C(=CC(=O)O2)CN3CCN(CC3)C)C
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
