3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
-0.2493 -2.1355 0.8838 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0963 2.9143 -0.7194 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0403 1.2174 0.0153 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9802 1.7838 0.6214 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3666 1.2686 -0.0950 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7120 -0.4901 0.2585 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9164 -1.2393 -0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3174 0.0578 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2194 -1.9041 -1.5832 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8315 -2.2823 0.8285 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4435 -1.2084 -0.7254 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0678 0.4462 0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9200 -0.3947 0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1957 2.2262 0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6584 -0.0060 0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4501 -0.9799 0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0038 0.7845 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8953 1.7584 -0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2656 1.1734 -0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4134 0.3325 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8704 -0.4673 -1.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1121 0.2853 0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9890 -1.2865 -1.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2307 -0.5342 1.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6691 -1.3200 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2779 -1.2445 -2.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1602 -2.1029 -1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6899 -2.8586 -1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8047 -2.5752 1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3728 -3.2031 0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2721 -1.8696 1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0466 -0.8310 0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6160 -0.5540 -1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8184 -2.2054 -0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0194 1.3258 -0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0972 -1.4209 0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5262 3.2520 0.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1357 1.9183 -0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4818 -1.1401 0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4878 2.1870 -0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3538 -0.4550 -2.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7860 0.8910 1.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3305 -1.8985 -1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7604 -0.5604 2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5401 -1.9581 0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 18 2 0 0 0 0
3 8 1 0 0 0 0
3 14 1 0 0 0 0
3 35 1 0 0 0 0
4 12 1 0 0 0 0
4 14 2 0 0 0 0
5 15 1 0 0 0 0
5 18 1 0 0 0 0
5 38 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
6 39 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 2 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
13 15 2 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
19 20 1 0 0 0 0
19 40 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
23 43 1 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3Z,6Z)-3-benzylidene-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione
4.2 InChl
InChI=1S/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b14-9-,15-10-
4.3 InChlKey
UNRCMCRRFYFGFX-TYPNBTCFSA-N
4.4 Canonical SMILES
CC(C)(C)C1=C(N=CN1)C=C2C(=O)NC(=CC3=CC=CC=C3)C(=O)N2
4.5 lsomeric SMILES
CC(C)(C)C1=C(N=CN1)/C=C\2/C(=O)N/C(=C\C3=CC=CC=C3)/C(=O)N2
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
