3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
2.4062 5.2118 -0.8927 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.3799 -2.7483 -0.1183 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5959 -0.5335 0.9914 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4736 2.2220 -0.3146 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8561 -5.1614 -0.4215 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1336 0.6555 0.3565 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0963 0.0601 0.3239 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0874 1.2133 -0.2517 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5414 -1.1068 0.3564 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7364 -2.8264 0.3358 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5053 -3.8507 -0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4584 -5.0598 -0.8441 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3509 -1.4395 0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7293 -4.0153 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5472 0.7700 0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3317 1.3656 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7361 1.4820 0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7089 2.8077 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3043 2.6913 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4930 3.4123 -0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0073 3.5401 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1820 1.0975 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5029 0.0856 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1997 -1.0543 0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1431 0.0211 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4290 1.1606 -0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6252 -0.0007 -0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7241 -3.1124 1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5379 -3.9376 -0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5469 -3.5402 -1.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4227 -4.7886 -1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9718 -6.0347 -0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3364 -1.1297 -0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3879 -1.4473 0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6722 -4.3069 1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2955 -3.8943 -0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8857 -5.4841 0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6802 1.0093 0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3982 3.2172 -0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2269 -0.3055 0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1856 3.8598 -1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8560 2.9104 0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0167 4.4117 0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7057 -0.8209 0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7262 -1.9663 0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9055 2.0713 -0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0809 0.7507 0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0320 -0.9791 0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9127 0.2043 -1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
3 13 1 0 0 0 0
3 15 1 0 0 0 0
4 22 2 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 37 1 0 0 0 0
6 16 1 0 0 0 0
6 22 1 0 0 0 0
6 40 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
7 44 1 0 0 0 0
8 23 2 0 0 0 0
8 26 1 0 0 0 0
9 24 2 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
17 18 2 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 20 2 0 0 0 0
19 39 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
23 24 1 0 0 0 0
24 45 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[5-bromo-4-methyl-2-[[(2S)-morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
4.2 InChl
InChI=1S/C18H22BrN5O3/c1-11-5-16(27-10-13-8-20-3-4-26-13)15(6-14(11)19)23-18(25)24-17-9-21-12(2)7-22-17/h5-7,9,13,20H,3-4,8,10H2,1-2H3,(H2,22,23,24,25)/t13-/m0/s1
4.3 InChlKey
SYYBDNPGDKKJDU-ZDUSSCGKSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1Br)NC(=O)NC2=NC=C(N=C2)C)OCC3CNCCO3
4.5 lsomeric SMILES
CC1=CC(=C(C=C1Br)NC(=O)NC2=NC=C(N=C2)C)OC[C@@H]3CNCCO3
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
