3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 76 0 1 0 0 0 0 0999 V2000
-6.3292 2.6772 1.7448 F 0 0 0 0 0 0 0 0 0 0 0 0
5.4035 0.3071 -0.7541 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1334 3.4727 0.3948 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2564 3.8176 1.2375 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5157 0.5396 1.5244 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1760 -5.4201 0.1843 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5707 -5.8315 0.2641 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8575 1.8520 -2.4311 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5093 0.8217 0.4129 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7169 -0.3982 -0.2229 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4667 0.3935 -0.2512 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3171 -1.1425 -0.0991 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2653 0.9377 -0.3379 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3611 1.5891 1.0452 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7156 0.8626 -0.8105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7065 1.1187 1.5904 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3315 3.0838 0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8664 0.5533 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6387 -0.6657 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8065 0.0220 -0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0716 -1.9840 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0309 4.8832 0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4621 -2.1779 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0668 -1.2228 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1961 -0.2274 -2.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5593 1.2285 -0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1871 -3.0741 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7731 0.0868 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9334 -3.4837 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6855 -4.3683 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4023 5.1502 -0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0602 -4.5730 0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6948 1.1905 -0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7112 2.0389 -1.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5793 1.4059 0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6120 3.1028 -1.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4802 2.4697 0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6072 -5.8210 1.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4966 3.3180 -0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8333 -6.5329 -0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6906 1.5120 -1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5565 1.3083 1.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9377 -0.0038 -1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0056 1.7726 -1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2308 1.8241 2.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5936 0.1771 2.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3291 -1.0630 0.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0642 5.3868 1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7406 5.2572 -0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0560 -1.6385 -0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3219 -2.0005 -0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0635 -1.0490 1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6223 -1.0627 -2.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2623 -0.4531 -2.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9646 0.6470 -2.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6241 1.1661 -0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5230 1.3250 0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1683 2.1627 -0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8916 -2.9547 -0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0070 -3.6630 0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5170 4.6402 -1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1837 4.7623 0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5635 6.2217 -0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5801 0.7586 1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6355 3.7727 -2.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2835 -6.6729 1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2469 -6.1295 2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1477 -5.0065 1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1977 4.1465 -0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9122 -6.6638 -1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5786 -5.9989 -1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2301 -7.5198 -0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0150 2.5422 -3.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
1 37 1 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 17 1 0 0 0 0
3 22 1 0 0 0 0
4 17 2 0 0 0 0
5 18 2 0 0 0 0
6 30 1 0 0 0 0
6 38 1 0 0 0 0
7 32 1 0 0 0 0
7 40 1 0 0 0 0
8 34 1 0 0 0 0
8 73 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 18 1 0 0 0 0
10 13 1 0 0 0 0
10 19 1 0 0 0 0
10 47 1 0 0 0 0
11 19 2 0 0 0 0
11 28 1 0 0 0 0
12 23 1 0 0 0 0
12 28 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 41 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 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
19 21 1 0 0 0 0
20 24 1 0 0 0 0
20 25 1 0 0 0 0
20 26 1 0 0 0 0
21 23 1 0 0 0 0
21 27 2 0 0 0 0
22 31 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 29 2 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 30 1 0 0 0 0
27 59 1 0 0 0 0
28 33 1 0 0 0 0
29 32 1 0 0 0 0
29 60 1 0 0 0 0
30 32 2 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
34 36 1 0 0 0 0
35 37 2 0 0 0 0
35 64 1 0 0 0 0
36 39 2 0 0 0 0
36 65 1 0 0 0 0
37 39 1 0 0 0 0
38 66 1 0 0 0 0
38 67 1 0 0 0 0
38 68 1 0 0 0 0
39 69 1 0 0 0 0
40 70 1 0 0 0 0
40 71 1 0 0 0 0
40 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-O-tert-butyl 3-O-ethyl (3R,4S)-4-[[2-(5-fluoro-2-hydroxyphenyl)-6,7-dimethoxyquinazolin-4-yl]amino]pyrrolidine-1,3-dicarboxylate
4.2 InChl
InChI=1S/C28H33FN4O7/c1-7-39-26(35)18-13-33(27(36)40-28(2,3)4)14-20(18)31-24-16-11-22(37-5)23(38-6)12-19(16)30-25(32-24)17-10-15(29)8-9-21(17)34/h8-12,18,20,34H,7,13-14H2,1-6H3,(H,30,31,32)/t18-,20-/m1/s1
4.3 InChlKey
LMEZJZUUTCRTCX-UYAOXDASSA-N
4.4 Canonical SMILES
CCOC(=O)C1CN(CC1NC2=NC(=NC3=CC(=C(C=C32)OC)OC)C4=C(C=CC(=C4)F)O)C(=O)OC(C)(C)C
4.5 lsomeric SMILES
CCOC(=O)[C@@H]1CN(C[C@H]1NC2=NC(=NC3=CC(=C(C=C32)OC)OC)C4=C(C=CC(=C4)F)O)C(=O)OC(C)(C)C
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
