3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
4.5760 -2.7948 -0.3568 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.3514 -0.4988 -0.2306 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1178 -3.9642 0.1903 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3626 2.3407 0.1703 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5046 0.8803 -0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2306 0.1374 -0.0733 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1981 3.1041 0.1947 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2577 1.6792 -0.0282 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4080 -1.5602 -0.3379 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0330 -2.8322 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0305 -1.6941 -1.8077 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8479 -5.2258 0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0964 -3.8499 1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8466 0.7621 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8445 1.1699 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6370 -0.2149 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4677 1.4571 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7331 2.0169 0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0242 2.1299 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6785 1.8544 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1585 1.6590 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3171 -0.6640 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7395 -1.0816 -0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8560 3.2222 0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2467 0.7884 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0377 -0.5788 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1002 1.7578 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5112 -1.3450 0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9353 -3.0461 -0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3994 -2.6456 1.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9124 -1.9255 -2.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2860 -2.4805 -1.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6175 -0.7607 -2.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5734 -5.3458 -0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3828 -5.2871 1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1621 -6.0778 0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4474 -2.9832 1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4328 -4.7225 1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5326 -3.7840 2.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8646 3.0883 0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6266 3.3079 0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3457 2.7230 0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0618 -1.7112 -0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4842 4.2327 0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2583 1.1789 0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8995 -1.2388 -0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 9 1 0 0 0 0
2 14 1 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 17 1 0 0 0 0
4 19 1 0 0 0 0
4 41 1 0 0 0 0
5 14 2 0 0 0 0
5 19 1 0 0 0 0
6 17 2 0 0 0 0
6 22 1 0 0 0 0
7 20 2 0 0 0 0
7 24 1 0 0 0 0
8 27 3 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 20 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
15 21 1 0 0 0 0
16 22 2 0 0 0 0
16 23 1 0 0 0 0
17 18 1 0 0 0 0
18 40 1 0 0 0 0
19 24 2 0 0 0 0
20 27 1 0 0 0 0
21 25 2 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
23 26 2 0 0 0 0
24 44 1 0 0 0 0
25 26 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(8-chloroisoquinolin-3-yl)amino]-3-[(2R)-1-(dimethylamino)propan-2-yl]oxypyrazine-2-carbonitrile
4.2 InChl
InChI=1S/C19H19ClN6O/c1-12(11-26(2)3)27-19-16(8-21)22-10-18(25-19)24-17-7-13-5-4-6-15(20)14(13)9-23-17/h4-7,9-10,12H,11H2,1-3H3,(H,23,24,25)/t12-/m1/s1
4.3 InChlKey
SRBJWIBAMIKCMV-GFCCVEGCSA-N
4.4 Canonical SMILES
CC(CN(C)C)OC1=NC(=CN=C1C#N)NC2=NC=C3C(=C2)C=CC=C3Cl
4.5 lsomeric SMILES
C[C@H](CN(C)C)OC1=NC(=CN=C1C#N)NC2=NC=C3C(=C2)C=CC=C3Cl
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
