3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
-5.9018 -1.7695 0.1957 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.9102 1.7612 0.7662 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3764 -0.6333 1.4481 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0023 0.2299 -0.6987 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3123 -1.5409 0.4777 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3413 2.2389 0.4757 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2978 -1.8046 -0.7151 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7431 0.6644 -0.1094 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6906 0.9558 -1.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3528 -0.5677 0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6599 1.2235 -0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2952 -1.0721 -0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7606 0.3230 -0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7886 1.0878 -1.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0474 2.3926 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8023 0.9845 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2844 -2.8674 1.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9711 -0.9955 -0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9279 1.5176 1.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0490 0.3909 0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2133 -1.6018 -0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2348 -0.9174 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9780 1.8414 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6158 0.1260 -1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6423 0.8113 -2.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8535 0.9964 -1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5111 2.1400 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5221 3.3213 0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2690 -3.6124 0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1894 -3.0093 1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4022 -2.9901 1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8807 2.9439 0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1857 -1.5449 -1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9744 2.4029 2.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6993 0.6701 2.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9176 1.4085 1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8362 0.9356 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2432 -2.7363 -0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3643 -2.6200 -1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 8 1 0 0 0 0
2 19 1 0 0 0 0
3 10 2 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
5 17 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 32 1 0 0 0 0
7 12 2 0 0 0 0
7 38 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
11 13 1 0 0 0 0
11 15 2 0 0 0 0
13 16 2 0 0 0 0
13 18 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
16 20 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 21 2 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 22 2 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
21 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R)-5-[(6-bromo-1H-indol-3-yl)methyl]-2-imino-5-methoxy-1,3-dimethylimidazolidin-4-one
4.2 InChl
InChI=1S/C15H17BrN4O2/c1-19-13(21)15(22-3,20(2)14(19)17)7-9-8-18-12-6-10(16)4-5-11(9)12/h4-6,8,17-18H,7H2,1-3H3/t15-/m1/s1
4.3 InChlKey
QGMVWWCRCSOHMZ-OAHLLOKOSA-N
4.4 Canonical SMILES
CN1C(=O)[C@@](N(C1=N)C)(CC2=CNC3=C2C=CC(=C3)Br)OC
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
