3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 0 0 0 0 0 0999 V2000
-2.9148 0.6455 1.8455 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6345 -0.6603 -0.9973 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6473 -1.6834 -2.1812 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3230 0.5816 1.2132 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3841 -0.5009 -0.1556 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5385 -1.2463 -1.4633 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2163 1.6683 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8548 1.9425 0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1497 0.9832 1.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0794 0.1604 1.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5614 -0.0355 1.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2472 0.8575 1.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2107 2.4218 -0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4642 3.0211 -0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9793 -1.1319 0.6948 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1031 0.1509 0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7994 3.4867 -1.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4479 3.7835 -1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5477 0.1528 0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8131 -0.4698 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5607 -0.6087 -0.7241 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7926 -0.8295 -0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5464 -2.4313 0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9249 -1.1938 -1.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5919 0.5585 -0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3851 -1.4861 0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1802 -1.8457 -1.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9342 -3.4475 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9653 0.5706 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9942 1.6600 -1.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7511 -3.1546 -1.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7586 -1.4740 1.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5486 -0.4457 0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9594 -0.6865 2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4147 -0.4286 2.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3347 0.7361 1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6389 1.4201 2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2665 2.2187 -0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4150 3.2660 -0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5468 4.0952 -1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1526 4.6172 -1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1521 0.1778 -0.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9102 -2.6712 1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2087 -1.7657 -2.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7777 -2.2914 1.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8196 -1.6186 -2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6002 -4.4668 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5960 1.3640 -0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5246 1.2596 -2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7505 2.3845 -1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2481 2.2090 -0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0537 -3.9460 -1.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2128 -2.2653 1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6180 -0.4364 0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 21 2 0 0 0 0
3 24 2 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
5 24 1 0 0 0 0
6 21 1 0 0 0 0
6 24 1 0 0 0 0
6 44 1 0 0 0 0
7 8 1 0 0 0 0
7 13 2 0 0 0 0
8 9 1 0 0 0 0
8 14 2 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
10 34 1 0 0 0 0
11 15 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 16 2 3 0 0 0
12 37 1 0 0 0 0
13 17 1 0 0 0 0
13 38 1 0 0 0 0
14 18 1 0 0 0 0
14 39 1 0 0 0 0
15 22 2 0 0 0 0
15 23 1 0 0 0 0
16 19 1 0 0 0 0
16 21 1 0 0 0 0
17 18 2 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
20 25 1 0 0 0 0
20 26 2 0 0 0 0
22 27 1 0 0 0 0
22 42 1 0 0 0 0
23 28 2 0 0 0 0
23 43 1 0 0 0 0
25 29 2 0 0 0 0
25 30 1 0 0 0 0
26 32 1 0 0 0 0
26 45 1 0 0 0 0
27 31 2 0 0 0 0
27 46 1 0 0 0 0
28 31 1 0 0 0 0
28 47 1 0 0 0 0
29 33 1 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
32 33 2 0 0 0 0
32 53 1 0 0 0 0
33 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(1-benzylindol-3-yl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
4.2 InChl
InChI=1S/C27H21N3O3/c1-18-9-5-7-13-23(18)30-26(32)22(25(31)28-27(30)33)15-20-17-29(16-19-10-3-2-4-11-19)24-14-8-6-12-21(20)24/h2-15,17H,16H2,1H3,(H,28,31,33)
4.3 InChlKey
GZCOYOFBBXCWSW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=CC=C1N2C(=O)C(=CC3=CN(C4=CC=CC=C43)CC5=CC=CC=C5)C(=O)NC2=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
