3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 0 0 0 0 0 0999 V2000
-1.8264 2.4138 -1.5525 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.3765 1.5499 -2.8088 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.7670 1.9165 -0.7073 F 0 0 0 0 0 0 0 0 0 0 0 0
5.4556 0.0147 1.2292 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1014 -3.7930 0.0714 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3480 -0.2490 -0.3808 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6127 -0.0531 1.4056 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9142 -1.4897 -0.3633 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6809 4.2905 0.6090 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8376 3.3676 -1.2920 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6242 0.3222 -0.8278 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5730 -1.2416 0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3879 0.9404 0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3358 -0.6222 1.8532 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6230 -0.8417 -1.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3393 0.5383 2.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1553 -0.9947 -1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6940 1.0665 2.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2977 0.1049 -1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6566 -2.2591 -0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9413 -0.0598 -0.9561 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3002 -2.4238 -0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4426 -1.3242 -0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8091 1.4680 -1.5701 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5891 -2.6727 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0531 -2.5320 0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5816 -1.3139 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9555 -1.1821 0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8985 -3.6184 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8009 -2.2683 0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2725 -3.4864 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5425 2.2467 0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2446 1.1169 0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3866 3.3020 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2740 -2.1453 0.7966 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9017 2.6322 2.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7338 1.1320 -0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3809 3.8942 1.8865 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5054 2.2536 -1.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4394 1.1111 -1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2457 -0.4428 -1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1311 -2.1070 0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6202 -1.6141 1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8353 1.8082 0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3344 1.3062 -0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5200 -1.4079 2.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7125 0.1435 2.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7267 -0.2308 -2.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0603 -1.8094 -1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5114 -0.2323 3.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7671 1.3439 3.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6152 1.9974 1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2426 0.3294 1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3033 1.2905 2.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3131 -3.1248 -0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2655 0.7918 -0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9915 -3.4328 -0.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4588 -0.6376 -0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9415 -0.4679 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5080 -4.5745 -0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9179 -4.3416 -0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7810 -3.1118 0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4879 -1.7635 1.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7089 -1.4679 0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8261 2.0538 2.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2913 0.2947 -1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4215 5.1760 0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8239 4.5441 2.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8812 2.2831 -2.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 24 1 0 0 0 0
3 24 1 0 0 0 0
4 28 1 0 0 0 0
4 33 1 0 0 0 0
5 25 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
8 23 1 0 0 0 0
8 25 1 0 0 0 0
8 58 1 0 0 0 0
9 34 1 0 0 0 0
9 38 1 0 0 0 0
9 67 1 0 0 0 0
10 34 2 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 17 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 18 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 21 1 0 0 0 0
19 24 1 0 0 0 0
20 22 2 0 0 0 0
20 55 1 0 0 0 0
21 23 2 0 0 0 0
21 56 1 0 0 0 0
22 23 1 0 0 0 0
22 57 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 29 1 0 0 0 0
27 28 1 0 0 0 0
27 59 1 0 0 0 0
28 30 2 0 0 0 0
29 31 2 0 0 0 0
29 60 1 0 0 0 0
30 31 1 0 0 0 0
30 35 1 0 0 0 0
31 61 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
32 36 1 0 0 0 0
33 37 1 0 0 0 0
35 62 1 0 0 0 0
35 63 1 0 0 0 0
35 64 1 0 0 0 0
36 38 2 0 0 0 0
36 65 1 0 0 0 0
37 39 2 0 0 0 0
37 66 1 0 0 0 0
38 68 1 0 0 0 0
39 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide
4.2 InChl
InChI=1S/C29H30F3N5O2/c1-3-36-12-14-37(15-13-36)18-21-6-7-22(17-24(21)29(30,31)32)35-28(38)20-5-4-19(2)26(16-20)39-25-9-11-34-27-23(25)8-10-33-27/h4-11,16-17H,3,12-15,18H2,1-2H3,(H,33,34)(H,35,38)
4.3 InChlKey
SMPGEBOIKULBCT-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC(=C(C=C3)C)OC4=C5C=CNC5=NC=C4)C(F)(F)F
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
