3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 59 0 1 0 0 0 0 0999 V2000
-5.1667 -4.4449 1.6716 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.4141 -2.5346 -1.5504 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2701 -2.9609 0.0769 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3740 4.0435 0.4756 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7558 2.8497 -0.6336 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6537 -2.7497 -0.1286 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3233 -0.6247 0.6075 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2438 -0.0685 -0.4282 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1320 1.1831 -0.7360 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5738 3.4522 -0.0754 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0879 -0.3322 -0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7811 0.8633 -0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4998 -1.7415 -1.0196 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8507 1.8371 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3860 1.2449 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2333 -1.0585 -0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8486 -2.2788 -1.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1965 3.2046 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6126 1.9340 0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0098 -2.4618 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5741 2.5113 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5565 -0.8418 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1077 0.1941 -1.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7956 -3.2882 -1.2733 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4949 -1.8622 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4663 -2.7492 1.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0025 2.0270 1.6294 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4025 2.5038 -0.7049 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1164 -3.0819 -0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0302 4.8166 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4563 -3.4713 2.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5344 -3.5736 1.2609 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1824 2.6899 1.9672 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5825 3.1667 -0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9724 3.2598 0.9687 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8744 -1.6576 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2538 -1.7320 -1.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9231 0.0484 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1866 -0.5914 -0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7999 -0.2125 -2.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1006 0.6341 -1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5116 -4.2377 -1.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4826 -2.4756 1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3978 1.5875 2.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1126 2.4397 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8179 -3.8977 -1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8100 4.7891 0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2274 5.4809 0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4712 5.2119 -0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3839 -3.8640 3.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4864 2.7619 3.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1978 3.6099 -1.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8913 3.7755 1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5813 -2.6022 0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 13 1 0 0 0 0
2 17 1 0 0 0 0
3 20 1 0 0 0 0
3 32 1 0 0 0 0
4 18 2 0 0 0 0
5 21 2 0 0 0 0
6 36 1 0 0 0 0
6 54 1 0 0 0 0
7 36 2 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 12 1 0 0 0 0
9 21 1 0 0 0 0
9 23 1 0 0 0 0
10 18 1 0 0 0 0
10 21 1 0 0 0 0
10 30 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
13 20 1 0 0 0 0
13 37 1 0 0 0 0
14 15 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
16 17 2 0 0 0 0
16 22 1 0 0 0 0
17 24 1 0 0 0 0
19 27 2 0 0 0 0
19 28 1 0 0 0 0
20 26 2 0 0 0 0
22 25 2 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 29 2 0 0 0 0
24 42 1 0 0 0 0
25 29 1 0 0 0 0
25 36 1 0 0 0 0
26 31 1 0 0 0 0
26 43 1 0 0 0 0
27 33 1 0 0 0 0
27 44 1 0 0 0 0
28 34 2 0 0 0 0
28 45 1 0 0 0 0
29 46 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
31 32 2 0 0 0 0
31 50 1 0 0 0 0
33 35 2 0 0 0 0
33 51 1 0 0 0 0
34 35 1 0 0 0 0
34 52 1 0 0 0 0
35 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-(5-bromofuran-2-yl)-12,14-dimethyl-13,15-dioxo-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-4-carboxylic acid
4.2 InChl
InChI=1S/C26H18BrN3O6/c1-28-21-19(24(31)29(2)26(28)34)20(13-6-4-3-5-7-13)30-15-12-14(25(32)33)8-9-16(15)36-23(22(21)30)17-10-11-18(27)35-17/h3-12,23H,1-2H3,(H,32,33)
4.3 InChlKey
GNHIGSRGYXEQEP-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=C3C(OC4=C(N3C(=C2C(=O)N(C1=O)C)C5=CC=CC=C5)C=C(C=C4)C(=O)O)C6=CC=C(O6)Br
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
