3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 0 0 0 0 0 0999 V2000
-3.2113 5.3144 0.1253 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.9682 -5.5818 0.0379 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.4763 -0.1193 -0.5926 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.8514 0.0135 -0.5088 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9019 -0.1304 -2.0425 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4704 -0.2039 -0.8834 O 0 5 0 0 0 0 0 0 0 0 0 0
4.8618 1.6811 0.0727 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0925 1.1508 0.2925 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8553 -1.5133 0.2374 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2127 0.6188 0.1944 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2074 -1.3633 0.3120 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6161 0.4857 -0.2568 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.1977 0.1130 0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2321 -0.2727 0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9064 2.5067 -0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4386 -2.7987 -0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8700 -1.4890 0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3807 -0.0817 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0412 2.0416 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4086 3.5058 0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5843 -3.8774 0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3030 1.1245 1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6514 -0.5784 1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8795 1.1245 1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8201 -1.5887 0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4437 2.6233 -1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8438 2.6847 -0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0389 -3.0365 -1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3932 -2.7373 -0.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4352 -2.4500 0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3765 2.5539 0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6154 2.3621 -0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9934 2.2763 -0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8368 3.4683 1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4724 3.3747 1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6252 -4.0242 1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9724 -3.6747 1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 21 1 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 13 1 0 0 0 0
6 12 1 0 0 0 0
7 12 2 0 0 0 0
8 15 1 0 0 0 0
8 24 1 0 0 0 0
9 16 1 0 0 0 0
9 25 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
11 17 1 0 0 0 0
11 18 2 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
14 17 2 0 0 0 0
15 20 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 21 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
M CHG 2 6 -1 12 1
4. 国际命名与标识
4.1 IUPAC Name
2-bromo-N-[(2-bromoethylamino)-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]ethanamine
4.2 InChl
InChI=1S/C9H16Br2N5O4P/c1-15-8(6-12-9(15)16(17)18)7-20-21(19,13-4-2-10)14-5-3-11/h6H,2-5,7H2,1H3,(H2,13,14,19)
4.3 InChlKey
UGJWRPJDTDGERK-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C(=CN=C1[N+](=O)[O-])COP(=O)(NCCBr)NCCBr
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
