3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 0 0 0 0 0 0999 V2000
2.6382 -3.2910 0.1463 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1892 -1.2571 0.4259 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3748 -2.6811 0.0698 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2166 -0.3750 -0.0364 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7369 0.1308 -0.7569 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4425 3.3641 -0.0430 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1462 -1.0088 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5544 -1.6282 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1436 -0.0426 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0061 -2.0050 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7583 -2.4353 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8646 0.7147 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8563 1.7031 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4968 -0.6394 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5077 1.3087 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6413 1.2408 -0.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5445 2.2402 0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0605 -4.0016 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0934 -1.0232 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3560 -3.2970 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3569 -4.3268 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2128 1.1090 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2242 3.0579 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5607 2.4592 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5680 3.4322 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3268 4.3487 1.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8272 2.9028 -0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2722 -1.4016 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7242 2.0645 -0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3710 1.7094 -1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6417 0.8106 -1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7640 1.7424 1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5086 2.5985 0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6960 -4.7771 0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3900 -3.6263 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8112 0.2189 -1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6777 -5.3615 0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0057 0.3654 0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4646 3.8355 -0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6070 2.7503 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8388 4.4835 -0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2978 4.7177 1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6169 3.9336 2.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9567 5.2214 0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5138 3.7583 -0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1250 2.2505 0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0073 2.3896 -1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 19 2 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
3 18 1 0 0 0 0
4 8 2 0 0 0 0
4 9 1 0 0 0 0
5 16 1 0 0 0 0
5 19 1 0 0 0 0
5 36 1 0 0 0 0
6 17 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 14 2 0 0 0 0
8 10 1 0 0 0 0
9 15 2 0 0 0 0
10 19 1 0 0 0 0
10 20 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 22 2 0 0 0 0
13 15 1 0 0 0 0
13 23 2 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 17 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 21 2 0 0 0 0
18 34 1 0 0 0 0
20 21 1 0 0 0 0
20 35 1 0 0 0 0
21 37 1 0 0 0 0
22 24 1 0 0 0 0
22 38 1 0 0 0 0
23 25 1 0 0 0 0
23 39 1 0 0 0 0
24 25 2 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(dimethylamino)ethyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
4.2 InChl
InChI=1S/C21H20N4O2/c1-24(2)11-9-22-20(26)16-8-5-10-25-19(16)23-18-13-15-7-4-3-6-14(15)12-17(18)21(25)27/h3-8,10,12-13H,9,11H2,1-2H3,(H,22,26)
4.3 InChlKey
BXYDVWIAGDJBEC-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)CCNC(=O)C1=CC=CN2C1=NC3=CC4=CC=CC=C4C=C3C2=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
