3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
-0.9204 2.1410 2.2470 I 0 0 0 0 0 0 0 0 0 0 0 0
-0.3376 -0.7955 0.9613 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0271 1.0603 -1.8552 O 0 5 0 0 0 0 0 0 0 0 0 0
5.6704 2.2939 -0.0748 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4578 1.5287 -1.7044 O 0 5 0 0 0 0 0 0 0 0 0 0
-6.3419 0.5781 0.0658 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2794 -1.1785 -0.2109 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4254 1.2833 -0.7770 N 0 3 0 0 0 0 0 0 0 0 0 0
-5.3483 0.8761 -0.6390 N 0 3 0 0 0 0 0 0 0 0 0 0
-4.2631 -1.6101 -1.4301 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4564 -2.4099 0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4944 -1.4437 0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0539 -2.0718 0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1761 -1.6703 -0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7836 -0.3133 1.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1471 -0.7666 -1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7546 0.5903 0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4365 0.3638 -0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5762 -0.3441 0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0377 0.8891 1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0562 0.4607 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5045 -0.7531 -0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3025 1.2917 0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4459 -2.4253 2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7254 -3.4260 0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6414 -2.8405 0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0584 -2.0708 -0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9581 -2.5464 -1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2614 -0.1256 2.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6577 -0.9752 -2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9536 1.4598 1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7080 2.2518 0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2725 -1.5942 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8273 -2.4868 -1.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 13 1 0 0 0 0
2 19 1 0 0 0 0
3 8 1 0 0 0 0
4 8 2 0 0 0 0
5 9 1 0 0 0 0
6 9 2 0 0 0 0
7 19 1 0 0 0 0
7 22 2 0 0 0 0
8 18 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
15 17 2 0 0 0 0
15 29 1 0 0 0 0
16 18 2 0 0 0 0
16 30 1 0 0 0 0
17 18 1 0 0 0 0
17 31 1 0 0 0 0
19 20 2 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
23 32 1 0 0 0 0
M CHG 4 3 -1 5 -1 8 1 9 1
4. 国际命名与标识
4.1 IUPAC Name
5-iodo-3-nitro-6-[2-(4-nitrophenyl)ethoxy]pyridin-2-amine
4.2 InChl
InChI=1S/C13H11IN4O5/c14-10-7-11(18(21)22)12(15)16-13(10)23-6-5-8-1-3-9(4-2-8)17(19)20/h1-4,7H,5-6H2,(H2,15,16)
4.3 InChlKey
SBDFFAAZZFZYLI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CCOC2=C(C=C(C(=N2)N)[N+](=O)[O-])I)[N+](=O)[O-]
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
