3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 79 0 0 0 0 0 0 0999 V2000
-5.3378 1.6617 1.8866 F 0 0 0 0 0 0 0 0 0 0 0 0
5.5815 -4.6761 0.4458 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0993 0.1583 -0.5126 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1499 0.0846 1.5593 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5530 -1.1215 -1.8070 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2398 0.2118 0.5243 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6074 -2.0416 0.3470 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4995 1.4621 -0.1574 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5195 2.4164 1.8353 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9707 2.7485 -0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1798 1.5677 -0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0221 -0.7782 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7769 0.3134 -0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8279 1.7305 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1103 0.6343 0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0979 -2.9827 1.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1988 -2.6601 -0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4759 2.4642 -1.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3766 3.3505 -2.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9767 3.8762 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6701 -0.6156 0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1228 1.8719 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9174 0.5857 -1.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6635 0.8070 0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1559 -4.0390 1.6498 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1982 -3.7330 -0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3678 0.3844 -0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7288 1.0543 0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5191 1.7292 0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3073 -0.3508 -1.6276 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0121 1.0165 0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6127 -0.4019 -1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9612 0.2753 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0284 0.3502 0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3037 -2.5148 -1.9743 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5442 -0.8489 1.4266 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6259 -3.2505 -2.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9953 -0.7400 1.8440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3644 2.7080 -0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1987 -3.4755 0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8418 -2.4694 2.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6993 -1.9489 -1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3891 -3.1234 -1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8686 3.3577 -1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1193 2.4601 -0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6643 1.6905 -1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3435 3.6891 -1.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9526 4.2174 -2.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3765 2.6049 -2.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3733 3.5048 1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9714 4.2669 0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5968 4.7236 -0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0577 -1.4549 0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0351 2.8189 0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2922 2.0173 -1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7964 1.0843 -2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3748 -0.3642 -1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7403 -4.8076 2.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0245 -3.6012 2.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0736 -3.2936 0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5518 -4.2765 -1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0314 -0.8648 -2.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0176 0.5786 0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1264 -0.5963 1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7103 1.1099 1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5850 2.7983 2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7600 -2.6684 -2.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7002 -2.9100 -1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9010 -0.7778 2.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3688 -1.8155 0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4712 -4.3242 -2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1899 -3.0915 -1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2480 -2.8752 -2.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6525 -0.7994 0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1877 0.2261 2.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2626 -1.5388 2.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 25 1 0 0 0 0
2 26 1 0 0 0 0
3 13 1 0 0 0 0
3 34 1 0 0 0 0
4 24 2 0 0 0 0
5 32 1 0 0 0 0
5 35 1 0 0 0 0
6 33 1 0 0 0 0
6 36 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 29 1 0 0 0 0
9 29 2 0 0 0 0
9 66 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
12 21 2 0 0 0 0
14 15 2 0 0 0 0
14 39 1 0 0 0 0
15 21 1 0 0 0 0
15 24 1 0 0 0 0
16 25 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 26 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 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
22 24 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 27 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 28 1 0 0 0 0
27 30 2 0 0 0 0
28 29 1 0 0 0 0
28 31 2 0 0 0 0
30 32 1 0 0 0 0
30 62 1 0 0 0 0
31 33 1 0 0 0 0
32 33 2 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
35 37 1 0 0 0 0
35 67 1 0 0 0 0
35 68 1 0 0 0 0
36 38 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
37 71 1 0 0 0 0
37 72 1 0 0 0 0
37 73 1 0 0 0 0
38 74 1 0 0 0 0
38 75 1 0 0 0 0
38 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
4.2 InChl
InChI=1S/C29H38FN3O5/c1-7-37-23-15-19-16-33(28(31)24(19)25(30)27(23)38-8-2)17-22(34)18-13-20(29(3,4)5)26(35-6)21(14-18)32-9-11-36-12-10-32/h13-15,31H,7-12,16-17H2,1-6H3
4.3 InChlKey
QWKAUGRRIXBIPO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=C(C(=C2C(=C1)CN(C2=N)CC(=O)C3=CC(=C(C(=C3)N4CCOCC4)OC)C(C)(C)C)F)OCC
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
