3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 1 0 0 0 0 0999 V2000
1.4769 0.6545 1.0337 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4700 -0.7963 1.0802 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1356 1.4328 2.0668 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1136 1.2189 0.8313 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.5120 -2.1825 1.8224 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0107 0.5417 -0.1486 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5104 -0.7483 0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2396 1.3369 -0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2877 -2.0602 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4302 2.6217 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3178 2.5570 1.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1680 1.1398 -0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2651 -0.8537 1.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9273 -2.9427 0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4290 3.1943 0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1687 0.8404 -1.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5593 3.3689 -0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6023 -2.5856 -1.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6046 0.7173 -0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2896 1.5907 -1.8324 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9155 -4.3298 0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4880 2.8509 -1.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5821 -3.9710 -1.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2293 -4.8278 -0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9498 -0.5435 -1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5860 1.5876 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2879 -0.9373 -1.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9241 1.1939 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2751 -0.0686 -0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4564 0.3497 -1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4043 3.0351 1.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6262 0.6543 -1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0723 2.2245 -0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6495 -0.1076 2.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5962 4.2095 1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0265 -0.1371 -1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0460 -2.5527 2.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7220 4.3637 0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0908 -1.9337 -1.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0053 1.1924 -2.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4188 -4.9976 1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3596 3.4364 -1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0544 -4.3819 -2.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2007 -5.9006 -0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1901 -1.2293 -1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3254 2.5739 0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5612 -1.9204 -1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6928 1.8703 0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3169 -0.3752 -0.5801 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 4 1 0 0 0 0
1 12 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 37 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 30 1 0 0 0 0
7 9 1 0 0 0 0
7 13 2 0 0 0 0
8 10 1 0 0 0 0
8 16 2 0 0 0 0
9 14 1 0 0 0 0
9 18 2 0 0 0 0
10 15 1 0 0 0 0
10 17 2 0 0 0 0
11 15 2 0 0 0 0
11 31 1 0 0 0 0
12 19 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
14 21 2 0 0 0 0
15 35 1 0 0 0 0
16 20 1 0 0 0 0
16 36 1 0 0 0 0
17 22 1 0 0 0 0
17 38 1 0 0 0 0
18 23 1 0 0 0 0
18 39 1 0 0 0 0
19 25 2 0 0 0 0
19 26 1 0 0 0 0
20 22 2 0 0 0 0
20 40 1 0 0 0 0
21 24 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
23 24 2 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
25 27 1 0 0 0 0
25 45 1 0 0 0 0
26 28 2 0 0 0 0
26 46 1 0 0 0 0
27 29 2 0 0 0 0
27 47 1 0 0 0 0
28 29 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-benzylsulfonyl-1-(1H-indol-3-yl)-1H-isoquinoline
4.2 InChl
InChI=1S/C24H20N2O2S/c27-29(28,17-18-8-2-1-3-9-18)26-15-14-19-10-4-5-11-20(19)24(26)22-16-25-23-13-7-6-12-21(22)23/h1-16,24-25H,17H2
4.3 InChlKey
YCOHEPDJLXZVBZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CS(=O)(=O)N2C=CC3=CC=CC=C3C2C4=CNC5=CC=CC=C54
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
