3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 70 0 0 0 0 0 0 0999 V2000
4.7343 -2.1388 -0.1611 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.6668 2.0832 -0.4003 S 0 0 0 0 0 0 0 0 0 0 0 0
4.6857 -2.6936 1.1849 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1252 -2.9947 -1.2726 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6294 2.7619 0.8881 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0473 2.8308 -1.5907 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1492 0.6390 2.7014 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7459 -0.7618 -0.1500 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6789 0.7130 -0.2688 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0520 0.0782 2.2598 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4758 0.3498 0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4179 -0.3043 0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1781 1.6308 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6702 0.5181 1.7427 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6205 -0.3838 1.7274 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1140 -1.6530 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4154 2.2038 -0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8996 1.0969 1.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8440 -1.0262 1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3453 -2.2887 -0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5714 2.3911 0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5100 -2.3838 0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1723 -1.4530 -0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1017 1.3652 -0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1142 -0.4961 0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0489 0.4758 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6976 -0.3689 -1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6226 0.2244 -1.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3350 -1.0294 0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2737 1.0407 0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0314 0.0296 0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7756 -1.3351 -1.8869 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6937 1.1217 -2.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5317 -0.7906 -2.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4474 0.5479 -2.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6115 0.1059 1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5594 -0.0036 1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7845 2.3845 0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3967 1.4526 -0.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9329 -0.4432 2.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3843 1.1914 2.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8867 0.6162 2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3422 -0.9772 2.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7268 -2.3381 0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3259 -1.5456 -0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7285 1.5458 -1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1628 3.1686 -1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6860 1.2859 1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3031 0.3636 0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6370 -1.1451 1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2409 -0.3628 0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0893 -3.2919 -0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6509 -1.7106 -1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3112 3.1696 1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4576 2.7428 -0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2567 -3.0906 1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3916 -2.7850 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3840 -0.5830 -0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3103 0.4613 -1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6121 -1.1157 1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6319 1.2586 1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4334 -1.6582 -2.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3441 1.3676 -2.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2432 -0.7055 -3.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1495 0.3652 -3.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0277 0.6268 3.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 8 1 0 0 0 0
1 23 1 0 0 0 0
2 5 2 0 0 0 0
2 6 2 0 0 0 0
2 9 1 0 0 0 0
2 24 1 0 0 0 0
7 10 1 0 0 0 0
7 66 1 0 0 0 0
8 11 1 0 0 0 0
8 58 1 0 0 0 0
9 12 1 0 0 0 0
9 59 1 0 0 0 0
10 31 2 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 37 1 0 0 0 0
13 17 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 18 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 19 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 20 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 21 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 21 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 22 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 22 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 29 2 0 0 0 0
23 32 1 0 0 0 0
24 30 2 0 0 0 0
24 33 1 0 0 0 0
25 27 2 0 0 0 0
25 29 1 0 0 0 0
25 31 1 0 0 0 0
26 28 2 0 0 0 0
26 30 1 0 0 0 0
26 31 1 0 0 0 0
27 28 1 0 0 0 0
27 34 1 0 0 0 0
28 35 1 0 0 0 0
29 60 1 0 0 0 0
30 61 1 0 0 0 0
32 34 2 0 0 0 0
32 62 1 0 0 0 0
33 35 2 0 0 0 0
33 63 1 0 0 0 0
34 64 1 0 0 0 0
35 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-N,7-N-dicyclohexyl-9-hydroxyiminofluorene-2,7-disulfonamide
4.2 InChl
InChI=1S/C25H31N3O5S2/c29-26-25-23-15-19(34(30,31)27-17-7-3-1-4-8-17)11-13-21(23)22-14-12-20(16-24(22)25)35(32,33)28-18-9-5-2-6-10-18/h11-18,27-29H,1-10H2
4.3 InChlKey
JLCFMMIWBSZOIS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(CC1)NS(=O)(=O)C2=CC3=C(C=C2)C4=C(C3=NO)C=C(C=C4)S(=O)(=O)NC5CCCCC5
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
