3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 55 0 0 0 0 0 0 0999 V2000
-0.8142 -3.3522 -0.9757 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.7980 -0.7193 -0.5211 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6432 0.5562 0.8800 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2187 -3.0800 -1.8804 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8706 0.1988 -0.0161 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9636 1.3861 0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2681 2.1963 -0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6188 2.6758 1.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3954 3.3648 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7925 0.4056 0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5702 -1.3224 -0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8748 -0.5173 0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9718 4.5632 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7546 -1.2850 -1.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5333 -0.7149 0.9647 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3200 -2.5411 -1.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4396 -2.4264 -1.9854 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5427 -0.1696 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3055 -1.4487 2.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8567 -0.3404 0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0805 -1.0864 1.8631 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9985 -1.6351 2.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4031 -1.2587 2.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1323 0.0093 0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4499 -0.7042 1.5712 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1625 0.6187 -0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0092 1.5769 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3113 0.2493 -1.7106 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0048 2.1659 -0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3067 0.8381 -2.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1535 1.7965 -1.9332 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8546 0.8840 0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1760 1.8838 -1.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4509 2.2737 -1.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5609 2.9547 1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0435 2.7184 2.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9331 5.2582 0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4835 4.8517 -0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7156 -0.7972 -1.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1654 -2.8992 -2.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3548 0.4046 -0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1290 -1.8814 2.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1660 -2.2113 3.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6245 -1.8272 3.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4733 -0.8430 1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9068 1.8834 1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6632 -0.4985 -2.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6633 2.9130 -0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4232 0.5501 -3.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9285 2.2551 -2.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
2 14 1 0 0 0 0
3 10 2 0 0 0 0
3 12 1 0 0 0 0
4 16 2 0 0 0 0
4 17 1 0 0 0 0
5 20 1 0 0 0 0
5 24 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 32 1 0 0 0 0
7 9 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 13 2 0 0 0 0
11 12 2 0 0 0 0
11 16 1 0 0 0 0
12 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 17 2 0 0 0 0
14 39 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
17 40 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
19 22 2 0 0 0 0
19 42 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
22 43 1 0 0 0 0
23 25 2 0 0 0 0
23 44 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
25 45 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 46 1 0 0 0 0
28 30 2 0 0 0 0
28 47 1 0 0 0 0
29 31 2 0 0 0 0
29 48 1 0 0 0 0
30 31 1 0 0 0 0
30 49 1 0 0 0 0
31 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[8-chloro-3-(3-methylidenecyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-phenylquinoline
4.2 InChl
InChI=1S/C26H19ClN4/c1-16-13-20(14-16)26-30-23(24-25(27)28-11-12-31(24)26)19-8-7-18-9-10-21(29-22(18)15-19)17-5-3-2-4-6-17/h2-12,15,20H,1,13-14H2
4.3 InChlKey
LLDRBMUYSHVROL-UHFFFAOYSA-N
4.4 Canonical SMILES
C=C1CC(C1)C2=NC(=C3N2C=CN=C3Cl)C4=CC5=C(C=C4)C=CC(=N5)C6=CC=CC=C6
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
