3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 0 0 0 0 0 0999 V2000
-0.8448 0.3380 1.2040 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6204 3.4499 -1.0883 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7981 -0.0041 1.5838 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5338 2.2611 -0.0116 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1012 -2.0087 -0.2114 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2655 -0.3091 0.3899 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0550 -2.8928 -0.6394 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0539 -0.6655 -1.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4316 -1.0201 0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8896 -2.1809 -1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2685 -2.5355 0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4231 1.1360 0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2139 1.8864 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8958 -4.3378 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9375 1.4556 0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3782 3.0152 -0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1778 2.1585 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2595 3.7182 -1.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0226 3.2924 -0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5162 1.6856 0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4136 -0.1159 1.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5641 0.4735 1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3532 -1.3439 2.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6563 -0.3721 0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3040 -1.3773 -0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8883 0.2682 0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1893 -1.7445 -1.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7734 -0.0991 -0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4240 -1.1054 -1.4379 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8214 -3.0259 -1.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1480 -0.2090 -1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8954 -0.3230 -1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3551 -0.6947 0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5406 -0.7969 1.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7807 -2.4055 -2.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9659 -2.5061 -0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4336 -2.8839 1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1785 -3.0216 1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5603 1.3865 1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3333 1.4632 0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7868 -4.8624 -0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0253 -4.7184 -0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7824 -4.6039 -1.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3723 4.6013 -1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8816 3.8522 -1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5333 4.2443 -1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1450 -2.1548 1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2208 -1.1365 3.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3404 -1.7027 2.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1662 1.0523 1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9855 -2.5162 -2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7347 0.3985 -0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1142 -1.3904 -2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5208 -3.8645 -1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7767 -2.6202 -2.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8249 -3.4182 -0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 21 1 0 0 0 0
2 16 1 0 0 0 0
2 46 1 0 0 0 0
3 22 1 0 0 0 0
3 24 1 0 0 0 0
4 20 2 0 0 0 0
5 25 1 0 0 0 0
5 30 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 16 2 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 19 2 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
20 22 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
26 28 1 0 0 0 0
26 50 1 0 0 0 0
27 29 1 0 0 0 0
27 51 1 0 0 0 0
28 29 2 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-hydroxy-3-(2-methoxyphenoxy)-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one
4.2 InChl
InChI=1S/C23H26N2O5/c1-15-22(30-20-7-5-4-6-19(20)28-3)21(27)16-8-9-18(26)17(23(16)29-15)14-25-12-10-24(2)11-13-25/h4-9,26H,10-14H2,1-3H3
4.3 InChlKey
QXDHBTYIYLAPSO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)C2=C(O1)C(=C(C=C2)O)CN3CCN(CC3)C)OC4=CC=CC=C4OC
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
