3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 66 0 0 0 0 0 0 0999 V2000
1.2541 -3.6175 0.7474 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.6437 -2.5101 -1.9737 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5425 -0.9082 2.3165 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1294 1.7310 4.3229 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0277 -1.7594 0.2026 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4974 -1.3271 -0.0815 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6924 -3.0032 -1.4744 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3568 -1.9158 -2.0057 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8282 2.9718 -1.6472 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2324 0.8454 -0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8675 -3.1074 0.7375 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9559 -0.2072 -1.6941 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4263 0.6323 0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4486 -3.3857 1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 -1.5924 -1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3385 -0.7367 1.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3211 2.1651 -1.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4131 -3.2771 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7695 0.0356 -3.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7039 1.7040 1.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1309 2.3921 -2.6919 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5988 3.2278 -0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8570 1.3336 -3.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7889 2.9975 0.9129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2055 -2.6081 -0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2284 -0.9214 -1.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1521 -0.5553 1.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7749 0.4050 -1.3255 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9698 0.1719 1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9965 -0.5263 2.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6252 0.9430 2.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6518 0.2447 3.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4662 0.9794 3.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0289 1.3883 -1.9635 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0457 0.7005 -0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5961 2.6453 -2.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5226 1.9883 -1.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0973 2.4564 4.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5640 -3.2452 1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1432 -3.8449 -0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2009 -2.6800 2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4245 -4.3928 1.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6297 -3.9909 -0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4207 -2.2716 -0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5539 -0.7721 -3.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8541 1.5521 2.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1949 3.3982 -3.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6702 4.2473 -0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7116 1.5219 -4.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0027 3.8284 1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3067 0.1540 0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9233 -1.0940 2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3095 1.4889 2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3109 0.2690 4.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0327 1.1939 -2.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6561 -0.0418 -0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0557 3.4488 -2.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5081 2.2714 -0.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0768 3.2071 3.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2070 2.9971 5.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9582 1.7844 4.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 25 1 0 0 0 0
2 15 2 0 0 0 0
3 16 2 0 0 0 0
4 33 1 0 0 0 0
4 38 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 25 2 0 0 0 0
8 26 2 0 0 0 0
9 36 2 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 17 2 0 0 0 0
11 14 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 15 1 0 0 0 0
12 19 2 0 0 0 0
13 16 1 0 0 0 0
13 20 2 0 0 0 0
14 18 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 23 1 0 0 0 0
19 45 1 0 0 0 0
20 24 1 0 0 0 0
20 46 1 0 0 0 0
21 23 2 0 0 0 0
21 47 1 0 0 0 0
22 24 2 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
26 28 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 34 2 0 0 0 0
28 35 1 0 0 0 0
29 31 1 0 0 0 0
29 51 1 0 0 0 0
30 32 2 0 0 0 0
30 52 1 0 0 0 0
31 33 2 0 0 0 0
31 53 1 0 0 0 0
32 33 1 0 0 0 0
32 54 1 0 0 0 0
34 36 1 0 0 0 0
34 55 1 0 0 0 0
35 37 2 0 0 0 0
35 56 1 0 0 0 0
36 57 1 0 0 0 0
37 58 1 0 0 0 0
38 59 1 0 0 0 0
38 60 1 0 0 0 0
38 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione
4.2 InChl
InChI=1S/C29H23N5O3S/c1-37-22-11-9-21(10-12-22)34-26(20-13-15-30-16-14-20)31-32-29(34)38-18-4-17-33-27(35)23-7-2-5-19-6-3-8-24(25(19)23)28(33)36/h2-3,5-16H,4,17-18H2,1H3
4.3 InChlKey
RNUXIZKXJOGYQP-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)N2C(=NN=C2SCCCN3C(=O)C4=CC=CC5=C4C(=CC=C5)C3=O)C6=CC=NC=C6
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
