3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 1 0 0 0 0 0999 V2000
4.3522 -2.3799 -0.1908 S 0 0 0 0 0 0 0 0 0 0 0 0
4.7697 -1.9536 -1.5215 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6244 -3.7504 0.2250 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5215 0.3475 -0.4338 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0930 0.6340 1.7799 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5026 -1.4259 0.2742 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0250 -1.2850 0.9569 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4517 0.5380 -1.2131 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0264 0.2461 -1.5722 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2152 -0.7227 -0.7829 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3956 1.6873 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6534 -0.8484 -0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6454 1.5963 -1.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1285 -1.6177 0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1296 2.3783 -0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6573 -0.4304 -0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0308 -1.1089 -0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5054 -2.5766 0.9602 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6376 -2.0830 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9902 -0.1622 0.9189 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6453 -0.4308 -1.3909 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8767 -2.8103 0.8573 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3150 0.1066 1.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9699 -0.1620 -1.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3048 0.1067 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6363 0.0977 0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6862 0.3855 0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8960 0.8232 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0064 0.6935 1.9680 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5203 2.1646 -0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8877 2.7705 0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6308 2.0349 1.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8071 2.9322 -1.5947 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4750 4.2050 0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9423 0.9425 -2.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0952 -0.0324 -2.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2410 -1.4087 -1.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2594 2.3506 -0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3330 1.3437 0.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6113 1.8932 -1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0140 -2.0820 0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1351 3.3759 -0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6161 -0.5370 -1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0743 -3.1626 1.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2397 -0.1443 1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3961 -0.6364 -2.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3287 -3.5638 1.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5550 0.3158 2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7085 -0.1718 -1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1401 -1.6489 1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4204 0.3728 -1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8001 0.1281 2.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1375 2.4908 2.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4501 0.5373 -0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2933 2.3083 -2.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8802 3.3113 -2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4797 3.7702 -1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7643 4.3724 -0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9822 4.5202 1.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3475 4.8517 0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 7 1 0 0 0 0
1 19 1 0 0 0 0
4 27 1 0 0 0 0
4 54 1 0 0 0 0
5 27 2 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
6 41 1 0 0 0 0
7 26 1 0 0 0 0
7 50 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 35 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 36 1 0 0 0 0
10 16 1 0 0 0 0
10 37 1 0 0 0 0
11 15 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
13 15 2 0 0 0 0
13 40 1 0 0 0 0
14 18 1 0 0 0 0
15 42 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 19 2 0 0 0 0
17 43 1 0 0 0 0
18 22 2 0 0 0 0
18 44 1 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
20 45 1 0 0 0 0
21 24 2 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
23 25 2 0 0 0 0
23 48 1 0 0 0 0
24 25 1 0 0 0 0
24 49 1 0 0 0 0
25 27 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
28 30 1 0 0 0 0
28 51 1 0 0 0 0
29 32 2 0 0 0 0
29 52 1 0 0 0 0
30 31 2 0 0 0 0
30 33 1 0 0 0 0
31 32 1 0 0 0 0
31 34 1 0 0 0 0
32 53 1 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
34 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[8-[(3,4-dimethylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
4.2 InChl
InChI=1S/C27H26N2O4S/c1-16-6-11-20(14-17(16)2)29-34(32,33)21-12-13-25-24(15-21)22-4-3-5-23(22)26(28-25)18-7-9-19(10-8-18)27(30)31/h3-4,6-15,22-23,26,28-29H,5H2,1-2H3,(H,30,31)
4.3 InChlKey
XCBONKHCCRJMNW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)NS(=O)(=O)C2=CC3=C(C=C2)NC(C4C3C=CC4)C5=CC=C(C=C5)C(=O)O)C
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
