3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 73 0 1 0 0 0 0 0999 V2000
9.2394 2.7915 -0.8354 Br 0 0 0 0 0 0 0 0 0 0 0 0
3.6267 1.5411 -1.7218 F 0 0 0 0 0 0 0 0 0 0 0 0
3.5431 2.3880 0.2829 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.9849 -0.6563 1.9984 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9348 1.3294 0.4680 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4359 1.8114 -1.2039 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3811 -0.7287 -0.2360 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4829 -1.7263 0.0533 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4043 -3.1175 1.5186 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7330 1.2419 0.9338 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7356 -1.2165 -2.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9107 -1.1423 -3.9284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5445 -0.9821 -3.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8958 -2.5293 -1.7144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2462 -0.1107 -1.5552 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9503 -2.1332 -0.2326 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6243 -2.3502 0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8833 -0.1086 0.8991 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3150 1.3252 0.7208 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6084 2.2591 1.7085 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5293 -2.1209 0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0637 -2.9791 1.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0804 3.7058 1.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0863 2.2010 1.5379 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8920 -1.6657 0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6786 1.4915 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1467 -0.3975 0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9468 -2.5052 1.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4659 0.0036 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5305 -0.8348 0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2777 -2.0930 1.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9969 1.3205 -0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7788 -0.1439 0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4947 1.1264 -0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0883 -0.5374 0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5032 2.0136 -0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0155 1.5581 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1127 0.3540 0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8230 1.6169 -0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1188 -2.0583 -4.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3813 -0.2618 -4.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0990 0.0051 -3.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8360 -1.7893 -3.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1098 -3.2564 -1.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8577 -2.9687 -2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5495 0.7308 -1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2293 0.2329 -1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7055 -2.7297 0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1391 1.7070 -0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4075 -1.0920 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8440 1.9583 2.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3969 -3.5064 2.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0689 0.9619 1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5677 4.3727 2.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1552 3.7989 1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8790 4.0651 0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5929 2.9000 2.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6948 1.2026 1.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7908 2.4645 0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3531 0.2771 -0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7514 -3.4965 1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0815 -2.7524 1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3275 -1.5088 0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2636 2.9850 -1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9534 1.3945 0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9615 0.8535 -1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9932 2.5905 -0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1436 0.0513 0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
1 39 1 0 0 0 0
2 32 1 0 0 0 0
3 32 1 0 0 0 0
4 18 2 0 0 0 0
5 26 1 0 0 0 0
5 37 1 0 0 0 0
6 26 2 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 18 1 0 0 0 0
8 17 1 0 0 0 0
8 21 1 0 0 0 0
8 50 1 0 0 0 0
9 17 2 0 0 0 0
9 22 1 0 0 0 0
10 19 1 0 0 0 0
10 26 1 0 0 0 0
10 53 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 16 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 17 1 0 0 0 0
16 48 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 49 1 0 0 0 0
20 23 1 0 0 0 0
20 24 1 0 0 0 0
20 51 1 0 0 0 0
21 22 2 0 0 0 0
21 25 1 0 0 0 0
22 52 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
27 29 1 0 0 0 0
27 60 1 0 0 0 0
28 31 2 0 0 0 0
28 61 1 0 0 0 0
29 30 2 0 0 0 0
29 32 1 0 0 0 0
30 31 1 0 0 0 0
30 33 1 0 0 0 0
31 62 1 0 0 0 0
32 34 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 38 2 0 0 0 0
35 63 1 0 0 0 0
36 39 2 0 0 0 0
36 64 1 0 0 0 0
37 65 1 0 0 0 0
37 66 1 0 0 0 0
37 67 1 0 0 0 0
38 39 1 0 0 0 0
38 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl N-[(2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
4.2 InChl
InChI=1S/C29H29BrF2N4O3/c1-15(2)24(35-27(38)39-3)26(37)36-14-28(8-9-28)12-23(36)25-33-13-22(34-25)16-4-6-18-19-7-5-17(30)11-21(19)29(31,32)20(18)10-16/h4-7,10-11,13,15,23-24H,8-9,12,14H2,1-3H3,(H,33,34)(H,35,38)/t23-,24-/m0/s1
4.3 InChlKey
VIGLTXJDEPHZTC-ZEQRLZLVSA-N
4.4 Canonical SMILES
CC(C)C(C(=O)N1CC2(CC2)CC1C3=NC=C(N3)C4=CC5=C(C=C4)C6=C(C5(F)F)C=C(C=C6)Br)NC(=O)OC
4.5 lsomeric SMILES
CC(C)[C@@H](C(=O)N1CC2(CC2)C[C@H]1C3=NC=C(N3)C4=CC5=C(C=C4)C6=C(C5(F)F)C=C(C=C6)Br)NC(=O)OC
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
