3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 82 0 0 0 0 0 0 0999 V2000
6.6873 -0.5604 1.3836 S 0 0 0 0 0 0 0 0 0 0 0 0
1.3365 -4.5219 0.3759 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.3610 0.6938 -1.9639 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5831 5.0883 0.8194 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3382 0.6503 -2.3795 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7006 -0.1034 2.3162 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5478 -1.3254 1.8500 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5461 -1.4113 0.8746 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1978 0.3295 0.9905 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1807 2.6532 0.7643 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7141 1.4799 0.0806 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0483 0.4170 -2.5940 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1794 0.7814 0.4305 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1267 -1.1938 -0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7402 -0.2860 0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8619 -1.7011 -1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0421 -0.4648 -1.4791 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7433 -0.9763 1.6063 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8945 -2.3448 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5815 -2.0226 1.7886 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3134 0.0106 -0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3893 -1.3574 -2.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1924 -2.0398 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5709 -0.8501 0.8368 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5569 -3.2757 1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7246 -0.9272 0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7259 -3.3392 0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3703 -2.1660 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3128 0.2821 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5214 1.4302 0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6470 2.6682 0.6712 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5169 3.8998 0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6416 0.3821 -0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1938 3.9152 1.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1777 5.0815 1.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7602 0.5329 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8376 0.3302 -1.9988 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0227 0.6257 -0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1121 0.5629 -1.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5234 -1.5262 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3549 0.5785 -3.8000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6592 -2.0659 -0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6187 -0.0200 1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2980 0.6517 0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3470 -0.8817 -1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1066 -2.4572 -1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2284 -1.8274 2.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4627 -0.2602 2.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9989 -2.6419 -0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3434 -3.2620 0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9064 -3.0265 2.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5150 -1.4435 2.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0189 0.4314 -1.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1183 0.8223 -0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8204 -0.8079 -0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1452 -0.8762 -3.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5301 -1.5195 -3.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7883 -2.3256 -2.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9481 1.1457 -2.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0526 -4.1976 1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3721 -2.2463 -0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1048 1.7970 1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9327 2.6654 -0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5994 4.0149 -0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5458 3.8976 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0278 3.8814 2.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2729 3.9905 1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7639 6.0206 0.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9995 5.0550 2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6460 0.5907 1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0059 0.2138 -2.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9401 1.3051 -0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9646 -2.3948 0.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8017 -1.8584 -0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3109 -0.9208 -0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9690 -0.3849 -4.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7947 1.4088 -4.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3952 0.6624 -4.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 7 2 0 0 0 0
1 13 1 0 0 0 0
1 40 1 0 0 0 0
2 27 1 0 0 0 0
3 17 1 0 0 0 0
3 59 1 0 0 0 0
4 34 1 0 0 0 0
4 35 1 0 0 0 0
5 39 1 0 0 0 0
5 41 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 24 1 0 0 0 0
9 30 2 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 29 2 0 0 0 0
11 30 1 0 0 0 0
12 37 2 0 0 0 0
12 39 1 0 0 0 0
13 38 1 0 0 0 0
13 72 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 19 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 23 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
25 27 2 0 0 0 0
25 60 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
27 28 1 0 0 0 0
28 61 1 0 0 0 0
29 33 1 0 0 0 0
31 34 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
32 35 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
33 36 2 0 0 0 0
33 37 1 0 0 0 0
34 66 1 0 0 0 0
34 67 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
36 38 1 0 0 0 0
36 70 1 0 0 0 0
37 71 1 0 0 0 0
38 39 2 0 0 0 0
40 73 1 0 0 0 0
40 74 1 0 0 0 0
40 75 1 0 0 0 0
41 76 1 0 0 0 0
41 77 1 0 0 0 0
41 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[5-[6-fluoro-8-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-morpholin-4-ylquinazolin-4-yl]-2-methoxypyridin-3-yl]methanesulfonamide
4.2 InChl
InChI=1S/C28H37FN6O5S/c1-28(2,36)20-5-7-34(8-6-20)17-19-13-21(29)15-22-24(31-27(32-25(19)22)35-9-11-40-12-10-35)18-14-23(33-41(4,37)38)26(39-3)30-16-18/h13-16,20,33,36H,5-12,17H2,1-4H3
4.3 InChlKey
NVWKNQGHVMMAJW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C1CCN(CC1)CC2=C3C(=CC(=C2)F)C(=NC(=N3)N4CCOCC4)C5=CC(=C(N=C5)OC)NS(=O)(=O)C)O
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
