3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 0 0 0 0 0 0999 V2000
5.9235 -1.2436 0.1160 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.9824 2.3473 -0.6202 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8569 -2.3151 -0.4602 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8725 0.0137 -0.6163 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8358 0.1422 -0.1726 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9464 1.2727 0.6000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2322 0.9577 0.1972 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6032 -0.0363 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5357 0.0369 -0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9712 1.2009 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9072 -1.2491 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5265 1.2526 -0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4620 -1.2465 -0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9878 -0.0621 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4344 0.1495 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6926 2.3966 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5648 -2.4703 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6964 1.1442 0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6323 -1.2936 0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0520 2.3646 0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9245 -2.4890 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7088 0.2113 0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1632 0.2153 0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3560 -0.3217 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5963 -0.9783 -0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7735 -0.8739 -1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7116 0.8844 -1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2029 1.0749 0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2292 -0.6857 0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2144 3.3618 -0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0360 -3.4165 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7595 1.1440 0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6944 -1.3329 0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0332 -0.7107 -0.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6113 3.2919 0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4344 -3.4361 0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5196 -0.6285 1.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5087 1.1329 1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9093 -1.7607 0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4600 -1.4268 -1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4115 -0.2511 -0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 24 1 0 0 0 0
2 12 2 0 0 0 0
3 13 2 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 15 1 0 0 0 0
5 22 1 0 0 0 0
5 34 1 0 0 0 0
6 7 1 0 0 0 0
6 23 2 0 0 0 0
7 24 2 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 14 2 0 0 0 0
9 15 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 16 2 0 0 0 0
11 13 1 0 0 0 0
11 17 2 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 20 1 0 0 0 0
16 30 1 0 0 0 0
17 21 1 0 0 0 0
17 31 1 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
19 21 2 0 0 0 0
19 33 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
22 23 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
24 25 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)methylamino]ethyl]benzo[de]isoquinoline-1,3-dione
4.2 InChl
InChI=1S/C18H16N4O2S/c1-11-20-21-15(25-11)10-19-8-9-22-17(23)13-6-2-4-12-5-3-7-14(16(12)13)18(22)24/h2-7,19H,8-10H2,1H3
4.3 InChlKey
YHPDOCZSFWEMOD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NN=C(S1)CNCCN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O
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
