3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 0 0 0 0 0 0999 V2000
-5.6390 1.4831 -0.0444 O 0 5 0 0 0 0 0 0 0 0 0 0
0.9671 -0.0039 -1.1283 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1839 0.3168 -0.5186 N 0 3 0 0 0 0 0 0 0 0 0 0
-8.3221 -0.3136 1.3767 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5125 -2.1237 -0.2306 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3266 -1.4978 -0.0957 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4306 0.6539 0.1370 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7534 0.3313 -0.4183 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2894 4.8726 0.0463 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6480 0.5149 -0.8441 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0604 -0.7800 0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4739 0.7827 0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9125 -0.4906 1.7493 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4383 -0.0765 -1.7628 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9773 -0.2897 -1.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1415 -0.0717 2.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4538 -1.5825 -1.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1399 0.8051 -1.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0929 -1.7806 -1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7790 0.6069 -1.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2555 -0.6860 -1.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1633 -0.8930 -0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8024 -2.6106 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9281 -1.8259 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1980 -2.3057 0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9466 -3.8751 0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3422 -3.5703 0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2164 -4.3548 0.9862 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6902 -4.1094 1.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5122 -0.1034 -0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6453 1.9854 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4887 2.8007 0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8687 2.5574 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8969 1.6727 -0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4824 2.3478 1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3458 4.0592 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3798 3.1558 1.4852 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3314 4.3984 0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9860 -0.3951 -1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7003 1.3619 -1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0094 -0.8401 0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3665 -1.7147 0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1756 1.7393 0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5257 0.8745 0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5332 0.3996 2.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8143 -1.3372 2.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5890 0.7321 -2.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9207 -0.9797 -2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8476 0.8429 3.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1991 0.0127 2.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0647 -0.9125 3.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0938 -2.4437 -1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5185 1.8225 -1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7259 -2.8021 -1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1435 1.4734 -0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2344 -2.7604 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8533 -0.8775 -0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0778 -4.4971 0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3107 -5.3425 1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2005 -2.0029 -0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2834 -4.2788 0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2228 -3.4181 1.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6187 -5.0662 1.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0568 3.6233 -0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8960 2.0285 -0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5324 1.3744 1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0707 4.4815 -0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5837 2.8239 2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4927 5.0665 1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
2 22 2 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 14 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 16 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
5 56 1 0 0 0 0
6 25 1 0 0 0 0
6 30 1 0 0 0 0
6 60 1 0 0 0 0
7 30 1 0 0 0 0
7 31 2 0 0 0 0
8 30 2 0 0 0 0
8 34 1 0 0 0 0
9 36 1 0 0 0 0
9 38 2 0 0 0 0
10 12 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 13 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 15 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 19 1 0 0 0 0
17 52 1 0 0 0 0
18 20 2 0 0 0 0
18 53 1 0 0 0 0
19 21 2 0 0 0 0
19 54 1 0 0 0 0
20 21 1 0 0 0 0
20 55 1 0 0 0 0
21 22 1 0 0 0 0
23 24 2 0 0 0 0
23 26 1 0 0 0 0
24 25 1 0 0 0 0
24 57 1 0 0 0 0
25 27 2 0 0 0 0
26 28 2 0 0 0 0
26 58 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
28 59 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
32 35 1 0 0 0 0
32 36 2 0 0 0 0
33 34 2 0 0 0 0
33 64 1 0 0 0 0
34 65 1 0 0 0 0
35 37 2 0 0 0 0
35 66 1 0 0 0 0
36 67 1 0 0 0 0
37 38 1 0 0 0 0
37 68 1 0 0 0 0
38 69 1 0 0 0 0
M CHG 2 1 -1 3 1
4. 国际命名与标识
4.1 IUPAC Name
4-[(4-methyl-1-oxidopiperazin-1-ium-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
4.2 InChl
InChI=1S/C29H31N7O2/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36(38)16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
4.3 InChlKey
JOLLULXEPUYESM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)C[N+]3(CCN(CC3)C)[O-])NC4=NC=CC(=N4)C5=CN=CC=C5
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
