3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 0 0 0 0 0 0999 V2000
-5.8547 -3.3905 -0.0227 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8496 -2.4768 -1.8531 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1899 -0.6294 -2.0916 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2021 1.9423 0.2613 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8218 -0.2373 0.4248 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8352 3.1325 0.1714 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6317 -0.1855 -0.5549 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3686 4.1154 0.0944 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3624 2.9226 0.1840 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2507 0.4683 0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8271 0.3394 -1.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6347 -0.7459 1.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7648 -1.0421 -0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3424 0.1313 -1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1496 -0.9564 1.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7497 0.6943 0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4271 -2.3533 -0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1562 1.7957 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3725 0.4428 0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6735 -0.2396 0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9888 2.9642 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1484 -1.0370 1.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7254 -0.9374 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4465 -1.4855 1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0167 4.1454 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9280 -1.1719 -0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4138 -2.3078 1.6758 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8722 -1.9911 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6212 -2.5514 1.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8271 0.6446 -2.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7120 1.3485 0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3320 -0.4819 -1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6050 1.2467 -1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2688 -0.6085 2.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1487 -1.6522 0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8592 -1.0173 -0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8147 1.0470 -0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7074 -0.0037 -2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6069 -0.1108 1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3761 -1.8478 1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6436 -4.2565 -0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5519 0.3306 -1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6239 -1.2757 2.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4643 5.1500 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8919 2.0759 0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8997 3.7799 0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2312 -2.7511 2.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8192 -2.1979 -0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3708 -3.1852 1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9627 0.9460 -3.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2061 1.3931 -1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8098 0.5891 -1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 41 1 0 0 0 0
2 17 2 0 0 0 0
3 26 1 0 0 0 0
3 30 1 0 0 0 0
4 6 1 0 0 0 0
4 16 1 0 0 0 0
4 18 1 0 0 0 0
5 16 2 0 0 0 0
5 19 1 0 0 0 0
6 25 2 0 0 0 0
7 20 1 0 0 0 0
7 23 1 0 0 0 0
7 42 1 0 0 0 0
8 21 2 0 0 0 0
8 25 1 0 0 0 0
9 21 1 0 0 0 0
9 45 1 0 0 0 0
9 46 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
20 22 2 0 0 0 0
22 24 1 0 0 0 0
22 43 1 0 0 0 0
23 24 2 0 0 0 0
23 26 1 0 0 0 0
24 27 1 0 0 0 0
25 44 1 0 0 0 0
26 28 2 0 0 0 0
27 29 2 0 0 0 0
27 47 1 0 0 0 0
28 29 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
4.2 InChl
InChI=1S/C21H22N6O3/c1-30-15-4-2-3-13-9-14(25-16(13)15)17-18-19(22)23-10-24-27(18)20(26-17)11-5-7-12(8-6-11)21(28)29/h2-4,9-12,25H,5-8H2,1H3,(H,28,29)(H2,22,23,24)
4.3 InChlKey
JROFGZPOBKIAEW-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC2=C1NC(=C2)C3=C4C(=NC=NN4C(=N3)C5CCC(CC5)C(=O)O)N
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
