3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
88 93 0 0 0 0 0 0 0999 V2000
-3.0209 3.5734 -1.4577 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.0240 1.9111 -2.4609 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.1790 3.3268 -1.2173 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.7558 -2.4120 -1.0457 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7572 1.8591 -0.1902 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9047 -1.2918 -0.8754 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9804 1.0086 1.9840 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2913 -0.3518 -0.1262 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2035 0.5189 0.7569 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5371 0.7124 0.8086 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4554 -0.3646 0.0685 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8807 -0.2173 0.1014 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9151 -2.1128 -0.8813 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2473 0.5820 0.4950 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.7271 -0.5018 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4124 0.8496 -0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2807 -1.1762 1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3879 1.7174 0.8419 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2610 -0.2407 2.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9974 1.8684 3.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4175 -1.3355 -0.5606 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0156 -1.0798 -0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0204 -2.2464 -1.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8445 -0.5466 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7376 -3.1054 -1.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4832 -2.3135 -0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5338 -1.0836 -0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9721 -1.0394 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0264 -0.2650 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2100 -2.7841 -1.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5281 0.2829 -0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0587 -2.0839 -0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4436 -0.3717 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3475 1.4089 1.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7223 -0.9328 -0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2573 -0.4840 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1707 0.5606 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7012 -1.8062 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6579 0.7108 0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2533 1.8917 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4517 -0.3431 0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4300 3.0385 -0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8434 -1.6207 1.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6423 2.0186 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8407 -0.2161 0.9666 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4360 0.9648 0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9015 2.8078 -1.8418 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2427 -1.9455 2.8745 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0113 2.6601 -1.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9444 -1.1435 -1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9349 1.3924 -1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4565 0.6786 -0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3161 -1.4889 0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7138 -2.0855 1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3611 2.0343 1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9647 2.6274 0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7413 -0.7620 3.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2241 -0.0379 2.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9368 0.4601 0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4852 1.3592 4.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5766 2.7781 2.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9889 2.1615 3.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8979 -2.8822 -1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 -1.8689 -2.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8876 -3.8045 -0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5969 -3.7062 -2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0465 -3.7410 -1.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2155 1.1135 -0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3874 -3.1199 -0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7247 1.9655 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9617 2.1072 2.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7376 0.8147 2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0365 -2.6491 0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6763 0.7185 0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7457 1.4172 0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6029 3.2491 0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0314 3.9570 -0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7544 -1.6205 1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1494 -2.4376 0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1228 2.9303 -0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4789 -1.0297 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5178 1.0622 0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7230 2.6385 -2.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3428 3.6865 -2.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2306 1.9459 -1.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3172 -2.1281 2.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7263 -2.8511 3.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9718 -1.1304 3.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
1 49 1 0 0 0 0
2 49 1 0 0 0 0
3 49 1 0 0 0 0
4 21 2 0 0 0 0
5 37 1 0 0 0 0
5 49 1 0 0 0 0
6 33 2 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 15 1 0 0 0 0
8 21 1 0 0 0 0
8 59 1 0 0 0 0
9 10 1 0 0 0 0
9 24 1 0 0 0 0
9 34 1 0 0 0 0
10 29 2 0 0 0 0
11 27 2 0 0 0 0
11 35 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 74 1 0 0 0 0
13 30 1 0 0 0 0
13 35 2 0 0 0 0
14 33 1 0 0 0 0
14 39 1 0 0 0 0
14 75 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 50 1 0 0 0 0
16 18 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 19 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
19 57 1 0 0 0 0
19 58 1 0 0 0 0
20 60 1 0 0 0 0
20 61 1 0 0 0 0
20 62 1 0 0 0 0
21 28 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
22 29 1 0 0 0 0
23 25 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
24 27 1 0 0 0 0
25 26 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
26 27 1 0 0 0 0
26 30 2 0 0 0 0
28 31 2 0 0 0 0
28 32 1 0 0 0 0
29 33 1 0 0 0 0
30 67 1 0 0 0 0
31 37 1 0 0 0 0
31 68 1 0 0 0 0
32 38 2 0 0 0 0
32 69 1 0 0 0 0
34 70 1 0 0 0 0
34 71 1 0 0 0 0
34 72 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 73 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
40 42 1 0 0 0 0
40 44 1 0 0 0 0
41 43 1 0 0 0 0
41 45 2 0 0 0 0
42 47 1 0 0 0 0
42 76 1 0 0 0 0
42 77 1 0 0 0 0
43 48 1 0 0 0 0
43 78 1 0 0 0 0
43 79 1 0 0 0 0
44 46 2 0 0 0 0
44 80 1 0 0 0 0
45 46 1 0 0 0 0
45 81 1 0 0 0 0
46 82 1 0 0 0 0
47 83 1 0 0 0 0
47 84 1 0 0 0 0
47 85 1 0 0 0 0
48 86 1 0 0 0 0
48 87 1 0 0 0 0
48 88 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2,6-diethylphenyl)-1-methyl-8-[4-[(1-methylpiperidin-4-yl)carbamoyl]-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxamide
4.2 InChl
InChI=1S/C35H39F3N8O3/c1-5-20-8-7-9-21(6-2)28(20)42-33(48)30-25-12-10-23-19-39-34(43-29(23)31(25)46(4)44-30)41-26-13-11-22(18-27(26)49-35(36,37)38)32(47)40-24-14-16-45(3)17-15-24/h7-9,11,13,18-19,24H,5-6,10,12,14-17H2,1-4H3,(H,40,47)(H,42,48)(H,39,41,43)
4.3 InChlKey
JFOAJUGFHDCBJJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=C(C(=CC=C1)CC)NC(=O)C2=NN(C3=C2CCC4=CN=C(N=C43)NC5=C(C=C(C=C5)C(=O)NC6CCN(CC6)C)OC(F)(F)F)C
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
