3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 1 0 0 0 0 0999 V2000
-7.4474 -0.9146 -0.4426 Br 0 0 0 0 0 0 0 0 0 0 0 0
5.3443 -0.4099 -0.0464 S 0 0 0 0 0 0 0 0 0 0 0 0
5.9054 -1.3332 -1.0228 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6811 1.0055 -0.1129 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5766 -0.9972 -0.1015 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6996 -0.9846 1.5230 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9657 1.3666 0.4755 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5488 1.5688 0.7299 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4090 -0.0898 0.6753 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2228 1.9751 -0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4003 0.3854 0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8105 2.7965 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8054 -0.8264 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1543 3.0132 -1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8888 -0.2906 0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8021 0.4918 0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6314 -1.8742 -0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6061 -0.5683 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8131 -0.1497 1.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3201 -0.6167 -0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0205 -1.7481 -0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1725 -0.3355 1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6795 -0.8024 -1.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6058 -0.6617 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5144 1.9914 1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.7720 1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2395 -0.3488 1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2193 2.4243 -0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1065 1.2581 -1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6877 3.4197 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9303 -1.9241 -0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1511 3.8216 -1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2555 1.4168 0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1928 -2.8101 -0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4887 0.1066 2.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6223 -0.7262 -1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6239 -2.5887 -0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8812 -0.2218 1.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0008 -1.0548 -2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1635 -1.8977 1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0081 -0.2991 2.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 3 2 0 0 0 0
2 4 2 0 0 0 0
2 6 1 0 0 0 0
2 18 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
5 31 1 0 0 0 0
6 40 1 0 0 0 0
6 41 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
9 15 1 0 0 0 0
9 27 1 0 0 0 0
10 14 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
12 14 2 0 0 0 0
12 30 1 0 0 0 0
13 17 1 0 0 0 0
14 32 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 18 2 0 0 0 0
16 33 1 0 0 0 0
17 21 2 0 0 0 0
17 34 1 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
19 35 1 0 0 0 0
20 23 2 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
22 24 2 0 0 0 0
22 38 1 0 0 0 0
23 24 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
4.2 InChl
InChI=1S/C18H17BrN2O2S/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(24(20,22)23)8-9-17(16)21-18/h1-2,4-10,14-15,18,21H,3H2,(H2,20,22,23)
4.3 InChlKey
YNCXHXYZTLIZTO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C=CC2C1C(NC3=C2C=C(C=C3)S(=O)(=O)N)C4=CC=C(C=C4)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
