3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 0 0 0 0 0 0999 V2000
6.7401 3.5198 0.7966 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.5251 -2.4634 3.6421 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.3985 1.0217 -0.7699 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.6557 -2.2324 -0.3882 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2035 -2.9803 -2.1997 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1176 4.8776 0.3721 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9629 -0.9523 -0.4915 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2833 -1.4736 -0.7777 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0541 -0.1871 -0.2476 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0326 -2.7677 -1.0164 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0822 0.9313 -0.3518 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2954 0.7525 -0.2776 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4666 -0.1753 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1525 -3.1594 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7910 2.6334 -0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6588 -0.8971 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2624 -2.8651 -0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4909 1.1903 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2328 -3.0342 1.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0997 3.9708 0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8106 1.7206 -0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8754 -0.2534 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4524 -2.4458 -0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7075 1.8342 0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4228 -2.6151 1.9309 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8997 1.1123 0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5325 -2.3208 1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4282 4.3955 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1713 -0.8366 -0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1390 2.1454 -0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8866 -3.6045 -0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4479 3.4828 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3951 2.1652 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6527 -0.4891 -0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5709 1.7683 0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3657 -3.2646 1.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5865 0.6752 -0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8119 -0.8033 0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3247 -2.2143 -0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8551 1.6009 0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4663 -1.9925 1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6833 5.4344 0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1956 -1.9193 -0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7418 -4.6869 -0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4785 3.8280 -0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6120 2.9147 0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1052 -1.9414 -0.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2519 -1.1751 -0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5716 -2.5595 -0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0648 -2.7319 -2.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5218 5.7502 0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 25 1 0 0 0 0
3 30 1 0 0 0 0
4 16 1 0 0 0 0
4 49 1 0 0 0 0
5 17 1 0 0 0 0
5 50 1 0 0 0 0
6 20 1 0 0 0 0
6 51 1 0 0 0 0
7 9 1 0 0 0 0
7 34 1 0 0 0 0
7 47 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
8 48 1 0 0 0 0
9 29 2 0 0 0 0
10 31 2 0 0 0 0
11 12 1 0 0 0 0
11 33 2 0 0 0 0
12 34 2 0 0 0 0
13 16 2 0 0 0 0
13 18 1 0 0 0 0
13 29 1 0 0 0 0
14 17 2 0 0 0 0
14 19 1 0 0 0 0
14 31 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
15 33 1 0 0 0 0
16 22 1 0 0 0 0
17 23 1 0 0 0 0
18 24 2 0 0 0 0
18 35 1 0 0 0 0
19 25 2 0 0 0 0
19 36 1 0 0 0 0
20 28 1 0 0 0 0
21 30 2 0 0 0 0
21 37 1 0 0 0 0
22 26 2 0 0 0 0
22 38 1 0 0 0 0
23 27 2 0 0 0 0
23 39 1 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
26 40 1 0 0 0 0
27 41 1 0 0 0 0
28 32 2 0 0 0 0
28 42 1 0 0 0 0
29 43 1 0 0 0 0
30 32 1 0 0 0 0
31 44 1 0 0 0 0
32 45 1 0 0 0 0
33 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2,3-bis[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]guanidine
4.2 InChl
InChI=1S/C22H17Cl3N6O3/c23-16-1-4-19(32)13(7-16)10-26-29-22(30-27-11-14-8-17(24)2-5-20(14)33)31-28-12-15-9-18(25)3-6-21(15)34/h1-12,32-34H,(H2,29,30,31)/b26-10-,27-11+,28-12+
4.3 InChlKey
ZNYMTTHEJHXHNS-FGORHZQOSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1Cl)C=NNC(=NN=CC2=C(C=CC(=C2)Cl)O)NN=CC3=C(C=CC(=C3)Cl)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1Cl)/C=N/NC(=N/N=C/C2=C(C=CC(=C2)Cl)O)N/N=C\C3=C(C=CC(=C3)Cl)O)O
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
