3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 65 0 0 0 0 0 0 0999 V2000
7.1659 5.5609 -0.3987 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.0962 5.5960 0.4022 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.2431 -2.1892 -1.2146 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2666 -2.2017 1.2079 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0649 -0.9683 -0.7377 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0751 -0.9586 0.7377 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3743 -2.9477 -2.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4037 -2.9330 2.0029 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0004 -0.0095 1.2381 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0070 0.0103 -1.2350 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3335 -2.1819 1.3025 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3675 -2.1704 -1.3004 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7407 -3.3389 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7759 -3.3529 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0991 -3.3075 -1.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1339 -3.3438 1.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6045 -3.3515 -1.8345 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6399 -3.3714 1.8260 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5254 -2.0891 -1.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5471 -2.0857 1.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4462 -1.0533 0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4628 -1.0399 -0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2766 1.3184 0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2650 1.3418 -0.8447 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6115 1.6004 -0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5908 1.6289 0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2164 2.3485 1.7866 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1959 2.3703 -1.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8862 2.9125 -0.8621 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8474 2.9445 0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4911 3.6604 1.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4526 3.6859 -1.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8259 3.9424 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7784 3.9730 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1651 -2.4641 0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1817 -4.2286 0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2038 -4.2439 -0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2125 -2.4791 -0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6349 -4.1612 -2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6846 -2.3982 -2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7099 -2.4465 2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6790 -4.2107 2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7832 -3.3513 -2.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0080 -4.2811 -1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0527 -4.2955 1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8189 -3.3728 2.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3710 -2.7625 -2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0443 -3.7833 -2.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3979 -2.7360 2.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0823 -3.7731 2.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0925 -0.1565 2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1052 -0.1363 -2.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7045 0.8224 -1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6903 0.8526 1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9559 2.1422 2.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9424 2.1600 -2.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1538 3.1168 -1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1081 3.1529 1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4403 4.4530 2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3952 4.4772 -2.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6528 -2.1838 2.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9401 -3.0473 0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6909 -2.1690 -2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9834 -3.0405 -0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 34 1 0 0 0 0
3 17 1 0 0 0 0
3 19 2 0 0 0 0
4 18 1 0 0 0 0
4 20 2 0 0 0 0
5 19 1 0 0 0 0
5 21 2 0 0 0 0
6 20 1 0 0 0 0
6 22 2 0 0 0 0
7 19 1 0 0 0 0
7 47 1 0 0 0 0
7 48 1 0 0 0 0
8 20 1 0 0 0 0
8 49 1 0 0 0 0
8 50 1 0 0 0 0
9 21 1 0 0 0 0
9 23 1 0 0 0 0
9 51 1 0 0 0 0
10 22 1 0 0 0 0
10 24 1 0 0 0 0
10 52 1 0 0 0 0
11 21 1 0 0 0 0
11 61 1 0 0 0 0
11 62 1 0 0 0 0
12 22 1 0 0 0 0
12 63 1 0 0 0 0
12 64 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
23 25 2 0 0 0 0
23 27 1 0 0 0 0
24 26 2 0 0 0 0
24 28 1 0 0 0 0
25 29 1 0 0 0 0
25 53 1 0 0 0 0
26 30 1 0 0 0 0
26 54 1 0 0 0 0
27 31 2 0 0 0 0
27 55 1 0 0 0 0
28 32 2 0 0 0 0
28 56 1 0 0 0 0
29 33 2 0 0 0 0
29 57 1 0 0 0 0
30 34 2 0 0 0 0
30 58 1 0 0 0 0
31 33 1 0 0 0 0
31 59 1 0 0 0 0
32 34 1 0 0 0 0
32 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine
4.2 InChl
InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)
4.3 InChlKey
GHXZTYHSJHQHIJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl
4.5 lsomeric SMILES
C1=CC(=CC=C1N/C(=N/C(=NCCCCCCN=C(/N=C(/NC2=CC=C(C=C2)Cl)\N)N)N)/N)Cl
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
