3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 0 0 0 0 0 0999 V2000
-6.1364 0.4452 -0.4910 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4382 -1.0030 1.1880 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6138 4.9069 -0.3412 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9620 -0.1434 -0.3253 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1958 -1.9566 0.6084 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7865 0.6570 -1.4072 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4657 0.0032 0.4011 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7987 -0.1062 -0.1921 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4868 0.3702 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7730 -0.7226 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7926 -0.2540 -0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9515 -1.0827 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5315 0.8712 1.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3358 1.2608 -0.9295 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1412 -1.5376 0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4571 -0.6625 -0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4638 -1.6009 1.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2415 -0.2922 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1305 -1.9982 1.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4309 -1.3410 0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4835 0.5834 -1.6681 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5307 -2.1315 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7288 -1.4477 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6635 0.5462 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4693 -3.5343 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7463 1.9822 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8515 -2.2050 -0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6065 -4.2662 -0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7987 -3.6005 -0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6264 2.7584 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9463 2.5975 0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7064 4.1497 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0263 3.9888 0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9063 4.7651 0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0408 -1.1442 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5368 -1.7363 0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6855 -1.5211 -1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5654 1.0759 1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9591 1.7995 1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1419 0.1635 2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3901 1.2551 -0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9746 2.2953 -0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2663 0.9329 -1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2999 -0.3039 -1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2198 -1.9699 1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8780 -2.6782 2.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2791 -2.7598 1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0890 1.1461 -2.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5522 -4.0845 0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7968 -1.7080 -0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5630 -5.3497 -0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6909 -4.1641 -0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6818 2.3035 -0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8341 2.0209 0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9599 4.4681 0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9817 5.8480 0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8484 5.8465 -0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 18 1 0 0 0 0
2 18 2 0 0 0 0
3 32 1 0 0 0 0
3 57 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 18 1 0 0 0 0
5 15 1 0 0 0 0
5 20 1 0 0 0 0
5 47 1 0 0 0 0
6 21 2 0 0 0 0
7 20 2 0 0 0 0
7 24 1 0 0 0 0
8 23 1 0 0 0 0
8 24 2 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 11 2 0 0 0 0
10 17 1 0 0 0 0
11 16 1 0 0 0 0
11 21 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 16 2 0 0 0 0
15 19 1 0 0 0 0
16 44 1 0 0 0 0
17 19 2 0 0 0 0
17 45 1 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 25 2 0 0 0 0
23 27 2 0 0 0 0
24 26 1 0 0 0 0
25 28 1 0 0 0 0
25 49 1 0 0 0 0
26 30 2 0 0 0 0
26 31 1 0 0 0 0
27 29 1 0 0 0 0
27 50 1 0 0 0 0
28 29 2 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
30 32 1 0 0 0 0
30 53 1 0 0 0 0
31 33 2 0 0 0 0
31 54 1 0 0 0 0
32 34 2 0 0 0 0
33 34 1 0 0 0 0
33 55 1 0 0 0 0
34 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 5-[[2-(3-hydroxyphenyl)quinazolin-4-yl]amino]indazole-1-carboxylate
4.2 InChl
InChI=1S/C26H23N5O3/c1-26(2,3)34-25(33)31-22-12-11-18(13-17(22)15-27-31)28-24-20-9-4-5-10-21(20)29-23(30-24)16-7-6-8-19(32)14-16/h4-15,32H,1-3H3,(H,28,29,30)
4.3 InChlKey
ZQJFYAJEBJLURU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1C2=C(C=C(C=C2)NC3=NC(=NC4=CC=CC=C43)C5=CC(=CC=C5)O)C=N1
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
