3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 60 0 1 0 0 0 0 0999 V2000
3.3305 -2.6493 0.1564 S 0 0 0 0 0 0 0 0 0 0 0 0
3.9271 -3.1384 -1.0677 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5346 -3.3372 1.4130 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3768 0.0809 -1.4633 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6491 -2.4307 -0.0904 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9981 -1.4235 -0.3542 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8248 0.7271 0.5359 N 0 0 2 0 0 0 0 0 0 0 0 0
1.2800 -1.5903 -1.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8691 -2.0481 1.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2116 -1.7376 -1.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6227 -2.1908 0.8392 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8024 -0.2396 0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8901 2.0360 1.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0463 -0.5081 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2054 2.6929 0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1177 0.3983 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9765 1.5009 0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8308 -0.9698 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6087 -0.8188 -0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3152 1.4235 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2102 -0.2304 -0.7408 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8360 -0.4205 1.6363 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9608 -0.9165 -0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8080 0.1970 -0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6116 1.1069 -0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6223 1.6841 0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2314 0.9067 1.8055 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0020 1.8842 -1.6917 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0236 3.0214 0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3979 3.2113 -1.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4089 3.7786 -0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4948 -0.5361 -1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8384 -1.9092 -2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0865 -1.0109 1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1265 -2.7004 1.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4991 -1.0946 -2.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4501 -2.7710 -1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8735 -3.2386 0.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1908 -1.8869 1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2280 -1.1628 1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1019 0.1770 1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9064 1.9077 2.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0234 2.6557 0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6996 3.2233 1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0269 3.3770 -0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9690 -1.6906 -0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9650 2.2888 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2003 -0.6735 -1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5373 -0.9918 2.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3593 -1.8646 -0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8545 0.1025 -0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2311 1.3300 2.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0012 1.4616 -2.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0397 3.4857 1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6977 3.8014 -2.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7172 4.8118 -0.1212 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 5 1 0 0 0 0
1 18 1 0 0 0 0
4 14 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 15 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 17 1 0 0 0 0
16 19 2 0 0 0 0
17 20 2 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 46 1 0 0 0 0
20 24 1 0 0 0 0
20 47 1 0 0 0 0
21 25 1 0 0 0 0
21 48 1 0 0 0 0
22 27 2 0 0 0 0
22 49 1 0 0 0 0
23 24 2 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
25 26 1 0 0 0 0
25 28 2 0 0 0 0
26 27 1 0 0 0 0
26 29 2 0 0 0 0
27 52 1 0 0 0 0
28 30 1 0 0 0 0
28 53 1 0 0 0 0
29 31 1 0 0 0 0
29 54 1 0 0 0 0
30 31 2 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2,3-dihydroindol-1-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
4.2 InChl
InChI=1S/C24H25N3O3S/c28-24(18-26-12-11-20-6-3-4-8-23(20)26)25-13-15-27(16-14-25)31(29,30)22-10-9-19-5-1-2-7-21(19)17-22/h1-10,17H,11-16,18H2
4.3 InChlKey
VQLVPXNZVOVLPZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(C2=CC=CC=C21)CC(=O)N3CCN(CC3)S(=O)(=O)C4=CC5=CC=CC=C5C=C4
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
