3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 1 0 0 0 0 0999 V2000
9.8329 -1.3740 1.8280 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.0350 -1.7813 1.5638 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2655 0.2382 2.3458 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.7655 1.0514 -0.9201 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3251 -1.5397 0.3097 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5879 0.3298 1.1144 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7550 -1.4605 -1.3592 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1760 1.4795 -2.7011 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0618 0.3474 0.0528 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2235 2.3961 1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0325 3.5120 1.7746 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7763 3.0471 2.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4527 2.6286 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7431 0.9867 1.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0710 1.2217 -0.5602 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7426 0.8090 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3340 -0.9310 -0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6720 -2.8682 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4386 0.7016 -0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7783 -3.3601 0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4327 -3.7535 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1666 -2.8210 -1.5421 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5454 1.0207 -1.6226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9962 0.7668 -1.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7709 0.0225 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4170 0.2446 -0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7078 0.3107 -1.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4703 -0.5321 1.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9235 1.0563 -2.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0304 -0.0259 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9203 -0.5248 0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2903 0.8291 -2.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2680 0.0712 -1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0326 -0.9302 1.5112 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3968 -0.3365 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2801 -0.8325 0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9764 3.2655 2.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0153 4.4833 1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9186 3.7084 2.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8794 2.4917 3.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5858 3.2841 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1204 3.0831 -0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4927 0.4436 2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8239 0.9403 1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0766 1.0907 -1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1817 1.2912 0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4063 -0.3737 -0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6504 -2.6980 0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4412 -3.3496 1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1003 -4.3763 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7048 -3.6338 -0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9062 -3.5635 0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7169 -4.8125 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8644 -1.9885 -1.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3779 -2.7161 -2.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6930 -3.7488 -1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7367 0.0059 0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5968 1.4632 -3.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9943 1.0572 -3.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3739 0.4516 -2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9264 -1.3108 2.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3723 -0.2631 -0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
1 36 1 0 0 0 0
2 28 1 0 0 0 0
3 28 1 0 0 0 0
4 16 1 0 0 0 0
4 19 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 16 2 0 0 0 0
7 17 2 0 0 0 0
8 23 2 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 16 1 0 0 0 0
15 45 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 24 1 0 0 0 0
24 26 2 0 0 0 0
24 29 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
26 57 1 0 0 0 0
27 30 1 0 0 0 0
27 32 1 0 0 0 0
28 31 1 0 0 0 0
29 32 2 0 0 0 0
29 58 1 0 0 0 0
30 31 2 0 0 0 0
30 33 1 0 0 0 0
31 34 1 0 0 0 0
32 59 1 0 0 0 0
33 35 2 0 0 0 0
33 60 1 0 0 0 0
34 36 2 0 0 0 0
34 61 1 0 0 0 0
35 36 1 0 0 0 0
35 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 5-O-tert-butyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate
4.2 InChl
InChI=1S/C27H26BrF2NO5/c1-25(2,3)36-24(34)31-14-26(8-9-26)12-21(31)23(33)35-13-22(32)15-4-6-17-18-7-5-16(28)11-20(18)27(29,30)19(17)10-15/h4-7,10-11,21H,8-9,12-14H2,1-3H3/t21-/m0/s1
4.3 InChlKey
OBNDCWOXZVJYLY-NRFANRHFSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CC2(CC2)CC1C(=O)OCC(=O)C3=CC4=C(C=C3)C5=C(C4(F)F)C=C(C=C5)Br
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1C(=O)OCC(=O)C3=CC4=C(C=C3)C5=C(C4(F)F)C=C(C=C5)Br
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
