3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
4.0747 -0.4553 -0.2189 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0730 2.5036 -0.1242 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2302 -3.7920 1.1583 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3296 -2.6184 -0.5198 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9207 0.5233 0.0321 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7790 -1.5470 0.1063 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5308 2.0014 0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9594 -0.2838 -0.9516 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5175 0.5088 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5806 1.0140 -1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3746 -1.5474 -1.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5448 1.7397 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6909 2.6029 -0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4408 0.7914 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7132 -0.1947 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3358 -0.2244 0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0036 1.8940 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3757 -1.6128 0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4154 1.5668 -1.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7590 3.0912 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5486 1.0935 0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2609 -2.8660 0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6113 -2.2203 0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4954 -3.4920 -0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1619 -2.4007 0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8652 3.4261 0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7425 2.4433 1.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0920 -1.9452 0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6230 2.2516 1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5911 2.4313 0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3715 -1.3654 -1.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9843 -1.8793 -2.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5002 2.5379 -1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7993 3.6620 -0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4073 0.3202 0.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7788 -0.0183 0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5220 1.5195 -1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5774 2.6123 -2.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2144 1.0097 -2.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0871 3.8681 -0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2244 0.3256 1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7153 -3.3010 0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4014 -2.9068 -0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5735 -4.0075 -1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4135 -4.2435 0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3052 -3.4484 0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0421 4.4675 1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5921 2.7328 1.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2831 -0.9170 -0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 14 1 0 0 0 0
2 17 2 0 0 0 0
3 22 2 0 0 0 0
4 11 1 0 0 0 0
4 22 1 0 0 0 0
4 24 1 0 0 0 0
5 15 1 0 0 0 0
5 17 1 0 0 0 0
5 36 1 0 0 0 0
6 15 1 0 0 0 0
6 23 2 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 20 2 0 0 0 0
13 17 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 21 2 0 0 0 0
16 18 2 0 0 0 0
16 35 1 0 0 0 0
18 23 1 0 0 0 0
18 25 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 26 1 0 0 0 0
20 40 1 0 0 0 0
21 27 1 0 0 0 0
21 41 1 0 0 0 0
22 28 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 28 2 0 0 0 0
25 46 1 0 0 0 0
26 27 2 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide
4.2 InChl
InChI=1S/C22H21N3O3/c1-14-17-5-3-4-6-18(17)28-19(14)13-25(2)21(27)10-7-15-11-16-8-9-20(26)24-22(16)23-12-15/h3-7,10-12H,8-9,13H2,1-2H3,(H,23,24,26)/b10-7+
4.3 InChlKey
QXTWSUQCXCWEHF-JXMROGBWSA-N
4.4 Canonical SMILES
CC1=C(OC2=CC=CC=C12)CN(C)C(=O)C=CC3=CC4=C(NC(=O)CC4)N=C3
4.5 lsomeric SMILES
CC1=C(OC2=CC=CC=C12)CN(C)C(=O)/C=C/C3=CC4=C(NC(=O)CC4)N=C3
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
