3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 0 0 0 0 0 0999 V2000
7.0465 0.2443 0.4783 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6251 1.0775 -0.2129 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0349 -2.8420 0.2537 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8866 -0.4934 -0.6112 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4381 -0.3184 0.5007 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5834 1.5529 -0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3465 2.3147 0.1905 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.8276 0.7769 -0.2082 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4593 -0.4444 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1885 -1.2849 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5571 -1.5128 0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9424 0.8523 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7605 0.0447 -0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8397 -0.6443 0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2595 -2.3396 -0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8355 1.9203 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6010 0.2781 -0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7115 0.4404 0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2080 1.7252 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5269 -0.7678 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0962 -2.0794 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9255 1.1869 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2274 0.4955 -0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8044 -0.0425 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2783 1.2467 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7171 -1.0872 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0684 -0.8123 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4467 0.5126 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2823 -1.6268 0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5383 -3.3817 0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4642 2.9371 -0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9531 1.3019 -0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8414 2.6066 0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8049 -2.9029 -0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0144 -3.0420 0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4110 -3.6341 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5083 1.5868 -1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1157 2.0087 0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9307 1.1930 -0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6894 0.0736 0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0511 -0.3382 -1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3894 -2.1163 0.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7912 -1.6215 0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7137 3.2499 0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3949 2.1274 -0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0985 1.7459 -0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4019 0.0646 -0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 22 1 0 0 0 0
2 12 2 0 0 0 0
2 13 1 0 0 0 0
3 11 1 0 0 0 0
3 35 1 0 0 0 0
3 36 1 0 0 0 0
4 5 2 0 0 0 0
4 20 1 0 0 0 0
5 24 1 0 0 0 0
6 25 1 0 0 0 0
6 28 2 0 0 0 0
7 25 1 0 0 0 0
7 44 1 0 0 0 0
7 45 1 0 0 0 0
8 28 1 0 0 0 0
8 46 1 0 0 0 0
8 47 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
10 15 1 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
14 29 1 0 0 0 0
15 21 2 0 0 0 0
15 30 1 0 0 0 0
16 19 2 0 0 0 0
16 31 1 0 0 0 0
17 20 2 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
19 33 1 0 0 0 0
20 21 1 0 0 0 0
21 34 1 0 0 0 0
22 23 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 2 0 0 0 0
26 42 1 0 0 0 0
27 28 1 0 0 0 0
27 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(9-amino-7-ethoxyacridin-3-yl)diazenyl]pyridine-2,6-diamine
4.2 InChl
InChI=1S/C20H19N7O/c1-2-28-12-4-6-15-14(10-12)19(22)13-5-3-11(9-17(13)24-15)26-27-16-7-8-18(21)25-20(16)23/h3-10H,2H2,1H3,(H2,22,24)(H4,21,23,25)
4.3 InChlKey
QNWGRUNKGVWOTA-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=CC2=C(C3=C(C=C(C=C3)N=NC4=C(N=C(C=C4)N)N)N=C2C=C1)N
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
