3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 75 0 0 0 0 0 0 0999 V2000
-3.9168 -3.6560 -1.0261 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.7320 -2.0114 -2.1812 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.7733 -2.8167 -2.6741 F 0 0 0 0 0 0 0 0 0 0 0 0
5.2328 1.7801 -1.4605 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1089 -0.4322 -1.0540 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5078 -3.4801 2.8922 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9264 -0.3866 0.8409 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4832 0.8659 0.3386 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6755 1.5775 0.0772 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0886 -2.9590 0.6383 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1242 -0.7675 1.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2960 0.0803 -0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1128 0.4008 1.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2856 1.2477 -0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9857 -1.5025 0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4253 1.9804 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5909 -1.0379 0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6989 1.5732 1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9256 -1.5038 -0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9640 -0.1291 1.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6333 -1.0607 -0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6714 0.3137 1.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0062 -0.1520 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5761 -2.4776 -1.6248 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3419 0.3094 -0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3702 -0.8110 0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6761 -1.2697 2.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6304 -1.8427 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9069 2.2696 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9018 0.4093 0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1491 -2.7108 2.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7000 0.5710 -0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4402 -1.7099 -1.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1934 2.3663 -0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9669 -0.4797 -1.8731 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9811 1.6842 -0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3315 3.6336 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0451 3.5370 0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2575 4.2190 0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6220 4.3778 -0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8434 -1.0486 2.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6153 -1.6381 1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7416 -0.7323 -1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4112 0.4317 -1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6761 1.2156 2.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9839 0.0237 2.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5679 1.5311 -1.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7932 2.1173 0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9061 -1.9896 1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3706 -2.2823 0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9837 2.8536 0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6998 2.2898 -0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0988 0.6286 0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5578 1.4857 2.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4670 2.3394 0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4630 0.2323 2.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1146 -1.4180 -1.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2105 0.9895 1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4839 -0.6842 2.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7808 -1.2711 2.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0472 2.1148 0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7188 1.2086 1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3421 -3.8321 0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6465 -2.5207 -2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8034 -0.3346 -2.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9276 0.7134 -1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2163 4.0046 1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3489 5.2053 0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4113 3.8440 0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9170 4.4910 -1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5486 5.3831 0.0907 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 32 1 0 0 0 0
4 34 1 0 0 0 0
5 25 2 0 0 0 0
6 31 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
9 25 1 0 0 0 0
9 29 1 0 0 0 0
9 61 1 0 0 0 0
10 28 1 0 0 0 0
10 31 1 0 0 0 0
10 63 1 0 0 0 0
11 13 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 14 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 17 1 0 0 0 0
15 49 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 2 0 0 0 0
17 20 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
18 55 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 56 1 0 0 0 0
21 23 2 0 0 0 0
21 57 1 0 0 0 0
22 23 1 0 0 0 0
22 58 1 0 0 0 0
23 25 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
26 30 1 0 0 0 0
27 31 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 33 1 0 0 0 0
29 36 2 0 0 0 0
29 38 1 0 0 0 0
30 32 2 0 0 0 0
30 62 1 0 0 0 0
32 35 1 0 0 0 0
33 35 2 0 0 0 0
33 64 1 0 0 0 0
34 36 1 0 0 0 0
34 37 2 0 0 0 0
35 65 1 0 0 0 0
36 66 1 0 0 0 0
37 39 1 0 0 0 0
37 40 1 0 0 0 0
38 39 2 0 0 0 0
38 67 1 0 0 0 0
39 68 1 0 0 0 0
40 69 1 0 0 0 0
40 70 1 0 0 0 0
40 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-5-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide
4.2 InChl
InChI=1S/C30H31F3N4O3/c1-3-36-10-12-37(13-11-36)18-21-6-5-20(15-25(21)30(31,32)33)29(39)34-23-7-4-19(2)27(17-23)40-24-8-9-26-22(14-24)16-28(38)35-26/h4-9,14-15,17H,3,10-13,16,18H2,1-2H3,(H,34,39)(H,35,38)
4.3 InChlKey
AOZPVMOOEJAZGK-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1CCN(CC1)CC2=C(C=C(C=C2)C(=O)NC3=CC(=C(C=C3)C)OC4=CC5=C(C=C4)NC(=O)C5)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
