3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 70 0 0 0 0 0 0 0999 V2000
0.6808 -1.0857 -3.8721 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.2409 -3.9196 -0.1490 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.9005 -2.7554 -3.8469 F 0 0 0 0 0 0 0 0 0 0 0 0
3.3861 -1.4963 -0.1785 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8391 -3.0803 1.3910 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3925 -4.3242 -1.3898 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8118 -4.9192 0.7353 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3231 3.9592 -0.1340 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5514 -0.0253 2.0444 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1238 3.3385 -1.9581 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4527 -2.7535 -0.4680 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8665 -2.9855 0.7702 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0935 -0.5233 1.6630 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4420 1.8225 -0.7524 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4224 -0.8096 2.2892 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1913 3.2772 0.7484 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2253 1.1122 1.3033 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4707 0.3056 0.9548 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2544 1.2254 -0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2489 0.6185 1.8067 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0681 1.9756 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4511 1.6031 1.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5497 -1.1631 0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0570 1.3860 -1.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8978 0.0828 3.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6719 2.8892 -1.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2861 2.0526 1.7814 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6572 2.3064 -2.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7237 0.5360 3.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4759 3.0502 -2.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9253 1.5106 3.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5953 -2.4874 0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3600 -2.2208 1.9253 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4972 -1.4591 2.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4266 -0.1489 1.7015 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9121 1.0128 1.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1997 2.0470 0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2979 0.6516 -1.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8727 3.0296 -1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0946 0.3981 -2.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3607 -0.2438 -1.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9540 -0.7509 -2.9826 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2201 -1.3926 -2.4443 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0168 -1.6462 -3.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3731 0.6210 1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7049 -1.7887 1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4102 -1.3317 -0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9720 0.8174 -1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5126 -0.6677 3.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7632 3.4718 -0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6583 2.8040 1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2666 2.4515 -3.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4216 0.1300 4.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1848 3.7610 -2.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0137 1.8458 3.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3076 -2.1453 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3836 -1.4952 1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1034 -2.9019 2.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1239 -0.9166 3.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2406 -2.1816 2.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5181 -2.4308 0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4314 0.0357 1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2448 1.0663 -2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3304 -0.0578 -1.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0510 -2.0843 -2.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
1 42 1 0 0 0 0
2 6 2 0 0 0 0
2 7 2 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 44 1 0 0 0 0
4 23 1 0 0 0 0
4 32 1 0 0 0 0
5 32 2 0 0 0 0
8 16 1 0 0 0 0
8 39 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
10 39 2 0 0 0 0
11 32 1 0 0 0 0
11 56 1 0 0 0 0
12 33 1 0 0 0 0
12 61 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 62 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 35 2 0 0 0 0
16 37 2 0 0 0 0
17 36 2 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 23 1 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 24 2 0 0 0 0
20 22 1 0 0 0 0
20 25 2 0 0 0 0
21 22 1 0 0 0 0
21 26 2 0 0 0 0
22 27 2 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 28 1 0 0 0 0
24 48 1 0 0 0 0
25 29 1 0 0 0 0
25 49 1 0 0 0 0
26 30 1 0 0 0 0
26 50 1 0 0 0 0
27 31 1 0 0 0 0
27 51 1 0 0 0 0
28 30 2 0 0 0 0
28 52 1 0 0 0 0
29 31 2 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
33 34 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
34 59 1 0 0 0 0
34 60 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
38 40 2 0 0 0 0
38 41 1 0 0 0 0
40 42 1 0 0 0 0
40 63 1 0 0 0 0
41 43 2 0 0 0 0
41 64 1 0 0 0 0
42 44 2 0 0 0 0
43 44 1 0 0 0 0
43 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9H-fluoren-9-ylmethyl N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethylsulfamoyl]carbamate
4.2 InChl
InChI=1S/C27H21BrFN7O7S/c28-21-13-15(9-10-22(21)29)36-25(34-42-27(36)38)23-24(33-43-32-23)30-11-12-31-44(39,40)35-26(37)41-14-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-10,13,20,31H,11-12,14H2,(H,30,33)(H,35,37)
4.3 InChlKey
WRGDDDWWOQOVKI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NS(=O)(=O)NCCNC4=NON=C4C5=NOC(=O)N5C6=CC(=C(C=C6)F)Br
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
