3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
3.1758 1.6422 -1.0835 S 0 0 0 0 0 0 0 0 0 0 0 0
6.5161 -2.6579 1.1225 F 0 0 0 0 0 0 0 0 0 0 0 0
3.4407 2.8490 -0.3235 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3652 1.6291 -2.5214 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8801 -4.4536 0.7787 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4122 -4.0052 -1.3960 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7349 -0.2122 -0.2510 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6118 1.0863 -0.7376 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2105 0.8450 0.6764 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0403 1.7827 1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4335 -0.0404 0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2675 1.2606 0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8543 -0.6468 0.8555 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3814 -1.0858 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5298 1.9092 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4300 0.9645 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3023 -1.4388 -0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9989 3.2091 0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7763 1.2604 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8748 -2.3528 0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3431 3.5174 0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2163 2.5566 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1805 0.3483 -0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4121 -3.6622 -0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5321 -0.7172 -1.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5969 0.4249 0.8981 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3251 -1.7383 -0.7061 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3900 -0.5962 1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7540 -1.6778 0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0343 1.0980 1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2190 2.7916 0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0217 1.8600 2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6569 -0.8256 1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7042 -1.2833 0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7385 -2.0446 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0998 -1.2418 -1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0127 0.7087 -1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0738 -1.1788 -1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5222 -1.9594 -1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3302 3.9691 1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4675 0.5199 -0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0973 -2.5865 1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6929 -1.8403 0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7086 4.5185 0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2568 2.8173 -0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2017 -0.7874 -2.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3347 1.2614 1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6072 -2.5815 -1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7260 -0.5485 2.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2169 -5.3103 0.4397 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 29 1 0 0 0 0
5 24 1 0 0 0 0
5 50 1 0 0 0 0
6 24 2 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 37 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
16 19 2 0 0 0 0
17 20 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 21 1 0 0 0 0
18 40 1 0 0 0 0
19 22 1 0 0 0 0
19 41 1 0 0 0 0
20 24 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 22 2 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
25 27 1 0 0 0 0
25 46 1 0 0 0 0
26 28 2 0 0 0 0
26 47 1 0 0 0 0
27 29 2 0 0 0 0
27 48 1 0 0 0 0
28 29 1 0 0 0 0
28 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
4.2 InChl
InChI=1S/C21H21FN2O4S/c22-14-5-8-16(9-6-14)29(27,28)23-15-7-10-20-18(13-15)17-3-1-2-4-19(17)24(20)12-11-21(25)26/h1-6,8-9,15,23H,7,10-13H2,(H,25,26)/t15-/m1/s1
4.3 InChlKey
LDXDSHIEDAPSSA-OAHLLOKOSA-N
4.4 Canonical SMILES
C1CC2=C(CC1NS(=O)(=O)C3=CC=C(C=C3)F)C4=CC=CC=C4N2CCC(=O)O
4.5 lsomeric SMILES
C1CC2=C(C[C@@H]1NS(=O)(=O)C3=CC=C(C=C3)F)C4=CC=CC=C4N2CCC(=O)O
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
