3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 0 0 0 0 0 0999 V2000
-6.7741 2.8684 -0.5717 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8.3273 -1.3447 -1.0583 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.1418 -0.7641 0.0646 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1115 -2.4931 0.3732 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2159 1.1158 0.6377 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0966 2.8856 0.3546 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8510 -0.2176 0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2660 -1.2040 0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3098 -2.1902 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5253 1.0867 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8550 1.6108 0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1814 -3.0176 0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9513 0.6196 0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6456 -0.6813 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2426 0.0998 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5717 -2.8027 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0858 3.7158 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3285 -4.4122 0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9298 0.5621 1.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6517 0.4964 -1.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7060 -4.1926 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5847 -4.9976 0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4240 0.5339 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1294 5.0260 0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3378 3.9434 -1.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0214 1.4173 0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7433 1.3516 -1.5112 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4282 1.8120 -0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6057 0.8001 0.9396 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4653 -0.3205 -0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8099 0.2210 0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6695 -0.8997 -1.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8418 -0.6289 -0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3545 1.7492 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4121 -1.4398 0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4774 -2.2150 -0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9837 3.3598 0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4565 -5.0511 0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2875 2.0464 1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6228 0.2617 2.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1263 0.1446 -2.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6886 -4.6435 -0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6869 -6.0784 0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3025 4.8453 2.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7402 5.6846 0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0043 5.5608 0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2108 4.5878 -1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5181 3.0100 -1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5217 4.4317 -1.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5453 1.7685 1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0487 1.6512 -2.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5948 1.4603 1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5791 -0.5296 -1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7155 0.4406 1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6810 -1.5549 -2.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 33 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 15 1 0 0 0 0
4 8 2 0 0 0 0
4 12 1 0 0 0 0
5 13 1 0 0 0 0
5 23 1 0 0 0 0
5 39 1 0 0 0 0
6 11 2 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
9 16 2 0 0 0 0
10 11 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
12 18 2 0 0 0 0
13 14 2 0 0 0 0
14 35 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 21 1 0 0 0 0
16 36 1 0 0 0 0
17 24 1 0 0 0 0
17 25 1 0 0 0 0
17 37 1 0 0 0 0
18 22 1 0 0 0 0
18 38 1 0 0 0 0
19 26 1 0 0 0 0
19 40 1 0 0 0 0
20 27 2 0 0 0 0
20 41 1 0 0 0 0
21 22 2 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
23 29 2 0 0 0 0
23 30 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 28 2 0 0 0 0
26 50 1 0 0 0 0
27 28 1 0 0 0 0
27 51 1 0 0 0 0
29 31 1 0 0 0 0
29 52 1 0 0 0 0
30 32 2 0 0 0 0
30 53 1 0 0 0 0
31 33 2 0 0 0 0
31 54 1 0 0 0 0
32 33 1 0 0 0 0
32 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N,5-bis(4-chlorophenyl)-3-propan-2-yliminophenazin-2-amine
4.2 InChl
InChI=1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3
4.3 InChlKey
WDQPAMHFFCXSNU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N=C1C=C2C(=NC3=CC=CC=C3N2C4=CC=C(C=C4)Cl)C=C1NC5=CC=C(C=C5)Cl
4.5 lsomeric SMILES
-
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
