3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
4.2377 2.2703 2.2545 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.4244 -3.0392 1.5525 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.0037 0.2875 0.8072 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1489 -0.8744 -0.1559 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2955 1.8070 -1.1006 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2177 -1.1700 1.0313 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0516 -2.0873 -1.1268 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2243 -1.2193 -0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2399 -0.3538 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5609 -0.3049 -0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7334 0.2732 -0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0061 -1.1111 -1.4821 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0138 0.6650 -0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9163 -1.6361 0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8462 0.4086 1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2192 1.2145 -1.6440 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4881 0.5061 0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8594 -0.0416 0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5171 -0.2338 -2.6384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2076 2.1514 -1.8623 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7734 1.2195 1.8935 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0944 1.2683 1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4396 -2.2685 -0.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2663 -1.1005 -1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1968 -1.7121 -1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1579 0.3966 1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2438 1.2254 -2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5212 0.5471 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1668 2.3183 -1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7588 -1.7243 1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4221 0.3229 -2.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7536 0.4935 -2.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7535 -0.8462 -3.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2333 3.0305 -2.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4543 1.8046 2.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3235 -2.6142 -1.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6695 -2.7676 -0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 14 2 0 0 0 0
3 18 2 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
5 13 1 0 0 0 0
5 20 1 0 0 0 0
5 29 1 0 0 0 0
6 14 1 0 0 0 0
6 18 1 0 0 0 0
6 30 1 0 0 0 0
7 12 1 0 0 0 0
7 36 1 0 0 0 0
7 37 1 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 2 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
12 19 1 0 0 0 0
12 25 1 0 0 0 0
13 18 1 0 0 0 0
15 21 2 0 0 0 0
15 26 1 0 0 0 0
16 20 2 0 0 0 0
16 27 1 0 0 0 0
17 22 2 0 0 0 0
17 28 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
21 22 1 0 0 0 0
21 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[[2-[(1R)-1-aminoethyl]-4-chlorophenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
4.2 InChl
InChI=1S/C15H15ClN4OS/c1-8(17)11-6-10(16)3-2-9(11)7-20-12-4-5-18-13(12)14(21)19-15(20)22/h2-6,8,18H,7,17H2,1H3,(H,19,21,22)/t8-/m1/s1
4.3 InChlKey
BHKKSKOHRFHHIN-MRVPVSSYSA-N
4.4 Canonical SMILES
CC(C1=C(C=CC(=C1)Cl)CN2C3=C(C(=O)NC2=S)NC=C3)N
4.5 lsomeric SMILES
C[C@H](C1=C(C=CC(=C1)Cl)CN2C3=C(C(=O)NC2=S)NC=C3)N
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
