3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 0 0 0 0 0 0999 V2000
-11.3279 1.0328 -0.3551 Cl 0 0 0 0 0 0 0 0 0 0 0 0
11.3253 1.0423 0.3796 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.4309 -0.3042 -0.1838 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4300 -0.2972 0.1529 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1893 0.5620 -1.3172 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1777 0.6008 1.2775 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6442 -1.0209 0.3342 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6475 -1.0289 -0.3234 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5953 0.0590 0.6987 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6026 0.0397 -0.7002 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5227 -1.6938 -0.9434 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5136 -1.6652 0.9908 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6348 0.9076 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6371 0.8926 -0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7178 -1.5040 -0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7154 -1.4993 0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7762 -0.3059 -0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7736 -0.2948 0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9791 -0.8669 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9794 -0.8661 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9580 0.2913 0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9629 0.2789 -0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9216 -0.4095 1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9330 -0.4424 -1.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3350 1.2200 -0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3312 1.2348 0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2747 -0.1797 0.9186 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2837 -0.2059 -0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6881 1.4499 -0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6819 1.4715 0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6580 0.7501 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6584 0.7512 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3684 0.9691 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2015 1.8094 0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7210 -1.5587 -1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2290 -2.3977 0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2040 1.8027 -0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3720 0.9179 -1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2250 -2.4026 -0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7181 -1.5283 1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1684 0.6968 -1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5368 1.0256 -1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1547 0.7418 1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5197 1.0830 1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9520 -2.3904 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4972 -1.6386 -1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9382 -2.3480 1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4855 -1.6023 1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6318 -1.1353 1.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6499 -1.1896 -1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5859 1.7696 -1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5770 1.8006 1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0194 -0.7325 1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0335 -0.7749 -1.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9720 2.1772 -1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9590 2.2202 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 32 1 0 0 0 0
3 14 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 13 1 0 0 0 0
4 15 1 0 0 0 0
4 18 1 0 0 0 0
5 17 1 0 0 0 0
5 41 1 0 0 0 0
5 42 1 0 0 0 0
6 18 1 0 0 0 0
6 43 1 0 0 0 0
6 44 1 0 0 0 0
7 17 2 0 0 0 0
7 19 1 0 0 0 0
8 18 2 0 0 0 0
8 20 1 0 0 0 0
9 19 2 0 0 0 0
9 21 1 0 0 0 0
10 20 2 0 0 0 0
10 22 1 0 0 0 0
11 19 1 0 0 0 0
11 45 1 0 0 0 0
11 46 1 0 0 0 0
12 20 1 0 0 0 0
12 47 1 0 0 0 0
12 48 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
21 23 2 0 0 0 0
21 25 1 0 0 0 0
22 24 2 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
23 49 1 0 0 0 0
24 28 1 0 0 0 0
24 50 1 0 0 0 0
25 29 2 0 0 0 0
25 51 1 0 0 0 0
26 30 2 0 0 0 0
26 52 1 0 0 0 0
27 31 2 0 0 0 0
27 53 1 0 0 0 0
28 32 2 0 0 0 0
28 54 1 0 0 0 0
29 31 1 0 0 0 0
29 55 1 0 0 0 0
30 32 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-N',4-N'-bis[N'-(4-chlorophenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide
4.2 InChl
InChI=1S/C20H24Cl2N10/c21-13-1-5-15(6-2-13)27-17(23)29-19(25)31-9-11-32(12-10-31)20(26)30-18(24)28-16-7-3-14(22)4-8-16/h1-8H,9-12H2,(H4,23,25,27,29)(H4,24,26,28,30)
4.3 InChlKey
YNCLPFSAZFGQCD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1C(=NC(=NC2=CC=C(C=C2)Cl)N)N)C(=NC(=NC3=CC=C(C=C3)Cl)N)N
4.5 lsomeric SMILES
C1N(CCN(C1)/C(=N/C(=NC2=CC=C(C=C2)Cl)N)/N)/C(=N/C(=NC3=CC=C(C=C3)Cl)N)/N
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
