3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 0 0 0 0 0 0999 V2000
-5.1919 1.0766 -0.0831 S 0 0 0 0 0 0 0 0 0 0 0 0
5.1159 1.0481 -0.0043 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.8927 1.6787 1.0418 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3858 1.6061 -1.4251 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3304 1.5790 -1.3427 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8069 1.6429 1.1305 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3412 0.9781 -2.9906 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5167 -0.6063 -0.1022 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4300 -0.6370 -0.0195 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0043 0.9930 -2.5846 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7522 -1.3912 -1.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5209 -1.2695 1.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6757 -1.4163 -1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4097 -1.3008 1.3174 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3738 -2.7758 -1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1524 -2.6529 1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2894 -2.8053 -1.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0349 -2.6877 1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4366 -3.5041 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3283 -3.5342 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4803 1.0796 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3993 1.0622 0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7686 1.0895 0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6792 1.0858 0.9057 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2214 1.0544 -0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1506 1.0484 -0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5590 1.0485 -0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4944 1.0358 -0.7381 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0315 1.0275 -1.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0491 1.1150 1.6105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9480 1.0998 1.6563 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6862 1.1202 1.9319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5806 1.1119 1.9557 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7075 -1.5018 -0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7841 -0.8874 -2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1076 -0.6830 1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4985 -1.3631 1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7263 -0.9128 -2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6256 -1.5197 -0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3812 -1.3885 1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9889 -0.7184 2.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7939 -3.3680 -1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3886 -2.6797 -1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2084 -2.5509 0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1232 -3.1577 2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3104 -2.7163 -1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7154 -3.3933 -1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9889 -3.1927 2.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0953 -2.5920 0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9563 -4.4611 -0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4197 -3.7299 0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3053 -3.7534 0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8435 -4.4945 0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8643 1.0195 -1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9200 1.0042 -1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7686 1.1355 2.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6549 1.1165 2.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3721 1.1467 2.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2500 1.1399 2.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2513 0.9515 -3.9581 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 21 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 22 1 0 0 0 0
7 10 1 0 0 0 0
7 60 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 29 2 0 0 0 0
11 15 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 16 1 0 0 0 0
12 36 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 19 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 20 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 27 2 0 0 0 0
21 30 1 0 0 0 0
22 28 2 0 0 0 0
22 31 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
23 32 1 0 0 0 0
24 26 2 0 0 0 0
24 33 1 0 0 0 0
25 27 1 0 0 0 0
25 29 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
30 32 2 0 0 0 0
30 56 1 0 0 0 0
31 33 2 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2,7-bis(piperidin-1-ylsulfonyl)fluoren-9-ylidene]hydroxylamine
4.2 InChl
InChI=1S/C23H27N3O5S2/c27-24-23-21-15-17(32(28,29)25-11-3-1-4-12-25)7-9-19(21)20-10-8-18(16-22(20)23)33(30,31)26-13-5-2-6-14-26/h7-10,15-16,27H,1-6,11-14H2
4.3 InChlKey
XYZXEEIUKQGUHB-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(CC1)S(=O)(=O)C2=CC3=C(C=C2)C4=C(C3=NO)C=C(C=C4)S(=O)(=O)N5CCCCC5
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
