3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 0 0 0 0 0 0999 V2000
-4.8588 2.3155 -0.3152 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3893 -3.0927 0.2495 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1113 -0.2199 1.8517 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4891 4.0429 0.2919 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7740 1.8765 -1.4973 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0425 -0.8502 0.6679 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6032 -1.6273 -0.1072 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0123 0.1614 0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4700 -2.1199 1.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0821 -0.3071 -0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5785 -2.6357 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0734 -0.3779 1.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0301 0.5563 0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9525 -1.9857 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2409 0.0310 0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9522 -0.9710 -0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8083 1.8784 0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1189 0.9304 -0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5716 -1.3300 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7250 2.8398 0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4946 -0.1260 0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2911 0.5153 -0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3580 -0.8590 -1.7509 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6014 -0.8402 -0.9836 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7432 -1.7614 -0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4431 0.8308 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3063 0.0978 -2.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8488 0.9427 -1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8477 -1.3068 -1.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7187 0.6846 2.7717 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2874 2.7074 -0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3884 1.0982 0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4868 0.3835 1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0155 -1.9937 2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2564 -2.8791 1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8767 0.4402 -0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6559 -0.4045 -1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0303 -3.5548 0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1138 -2.8808 -0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6071 0.1109 2.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6180 -1.2124 2.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9334 2.3066 1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9355 -2.0944 0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9501 1.2469 -1.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9418 -1.5116 -2.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9729 -2.8238 -0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8662 1.4873 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6183 0.1805 -3.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7147 -2.3059 -2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1266 -0.6401 -2.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6725 -1.3400 -0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7987 0.5196 2.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4643 1.7260 2.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2960 0.4672 3.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5038 3.3313 -0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8365 2.1261 0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0095 3.3892 -0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 20 1 0 0 0 0
2 14 2 0 0 0 0
3 21 1 0 0 0 0
3 30 1 0 0 0 0
4 20 2 0 0 0 0
5 28 1 0 0 0 0
5 31 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 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 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
12 13 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 15 1 0 0 0 0
13 17 2 0 0 0 0
14 16 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 21 2 0 0 0 0
16 23 1 0 0 0 0
17 20 1 0 0 0 0
17 42 1 0 0 0 0
18 22 1 0 0 0 0
19 25 2 0 0 0 0
19 43 1 0 0 0 0
21 26 1 0 0 0 0
22 24 2 0 0 0 0
22 44 1 0 0 0 0
23 27 2 0 0 0 0
23 45 1 0 0 0 0
24 25 1 0 0 0 0
24 29 1 0 0 0 0
25 46 1 0 0 0 0
26 28 2 0 0 0 0
26 47 1 0 0 0 0
27 28 1 0 0 0 0
27 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-7-methylchromen-2-one
4.2 InChl
InChI=1S/C24H26N2O5/c1-16-4-6-19-17(13-23(27)31-22(19)12-16)15-25-8-10-26(11-9-25)24(28)20-7-5-18(29-2)14-21(20)30-3/h4-7,12-14H,8-11,15H2,1-3H3
4.3 InChlKey
YBILDMIMCUBBKW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1)C(=CC(=O)O2)CN3CCN(CC3)C(=O)C4=C(C=C(C=C4)OC)OC
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
