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
-11.0301 2.2311 -1.6649 Cl 0 0 0 0 0 0 0 0 0 0 0 0
11.2138 -2.0684 1.3434 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.2553 -1.5880 -0.6480 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2405 1.4440 0.8068 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4563 -1.5083 -0.2167 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4227 1.4651 0.2829 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4972 -3.6351 -0.6206 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3945 3.5419 0.7687 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8239 -0.5166 1.4702 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7563 0.6005 -1.4987 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9969 -1.7036 2.1194 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8801 1.7722 -2.0232 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5955 -0.5920 0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5846 0.3684 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8558 -1.3785 -1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8709 1.1261 1.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0361 -2.3355 -0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0053 2.1340 1.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3419 -2.2711 -0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2945 2.1732 0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7408 -1.2685 1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6621 1.2866 -0.9909 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8278 0.1377 0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8185 -0.0370 -0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4136 1.3045 1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0820 -0.1003 -1.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2321 -0.3814 -0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6053 -0.6016 0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4037 1.9522 0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1322 -0.7282 -0.7408 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2223 0.2661 -1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6554 -1.2296 1.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8080 1.4329 -0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9187 -1.2929 0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3895 -1.2920 1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4861 -0.0180 0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3648 1.0838 -0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4710 -0.1993 -0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0484 -0.6752 -1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0398 -1.9509 -1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0330 1.6561 1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1236 0.4073 2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8201 -3.0658 -0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1522 -2.8724 -1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7300 2.8726 0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1362 2.6535 2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7238 -4.2532 -0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4068 -4.0654 -0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2781 4.0131 0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6041 4.1237 1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8341 -0.2654 2.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9141 0.6806 -2.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1064 1.7202 2.1718 H 1 0 0 0 0 0 0 0 0 0 0 0
9.2618 0.3370 -2.3893 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.8263 -1.3055 -0.9043 H 1 0 0 0 0 0 0 0 0 0 0 0
6.6293 -0.6044 0.9091 H 1 0 0 0 0 0 0 0 0 0 0 0
-9.8513 2.8606 0.8717 H 1 0 0 0 0 0 0 0 0 0 0 0
11.1115 -0.7698 -1.2107 H 1 0 0 0 0 0 0 0 0 0 0 0
-9.5334 -0.1538 -2.1974 H 1 0 0 0 0 0 0 0 0 0 0 0
8.4731 -1.6723 2.0805 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.1578 -2.2612 2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2743 -1.4864 3.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0369 2.3086 -1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1187 1.5947 -2.9929 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
M ISO 8 53 2 54 2 55 2 56 2 57 2 58 2 59 2 60 2
4. 国际命名与标识
4.1 IUPAC Name
(1E)-2-[6-[[amino-[(E)-[amino-(4-chloro-2,3,5,6-tetradeuterioanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloro-2,3,5,6-tetradeuterioanilino)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)/i5D,6D,7D,8D,9D,10D,11D,12D
4.3 InChlKey
GHXZTYHSJHQHIJ-OIIWATDQSA-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
[2H]C1=C(C(=C(C(=C1N/C(=N/C(=NCCCCCCN=C(/N=C(/NC2=C(C(=C(C(=C2[2H])[2H])Cl)[2H])[2H])\N)N)N)/N)[2H])[2H])Cl)[2H]
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
