3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
6.6655 1.4158 -0.1208 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.1393 2.1255 0.6759 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0437 -2.5390 0.5712 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0428 -0.2061 0.7002 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2811 0.9597 -0.4792 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6547 -0.1309 0.1613 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7929 -1.0652 -0.7494 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0729 -0.7119 -0.3599 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7898 -0.2526 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1485 0.9846 0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1824 -0.2767 -0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0954 -1.4665 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3749 -0.1829 1.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6957 1.0340 0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8891 0.9311 -0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6413 -1.4662 0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8679 2.1816 0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2449 -0.1830 -0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2351 2.1513 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8366 -1.5079 -0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7630 -2.6875 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1305 -2.7045 -0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4986 -0.0922 -1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7645 1.0057 -1.8414 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2278 0.9354 0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9615 -0.0482 -0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1443 0.5540 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3644 1.2425 0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5847 0.7050 1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6079 -1.0577 1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3817 3.1464 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0425 -1.0864 -0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9830 0.6785 -0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7811 3.0883 -0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9022 -1.5722 -0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2361 -3.6351 0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6475 -3.6517 -0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8260 0.6996 0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2523 0.7746 -1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3268 -0.9893 -1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8203 0.7220 -1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6607 2.0180 -2.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2039 0.3193 -2.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2265 -0.0421 1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9796 1.6978 1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2488 1.1367 0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6219 2.0771 -0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2336 1.6274 1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2142 0.5523 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 27 1 0 0 0 0
2 14 2 0 0 0 0
3 16 2 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 16 1 0 0 0 0
5 15 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 18 1 0 0 0 0
6 23 1 0 0 0 0
6 38 1 0 0 0 0
7 8 1 0 0 0 0
7 26 2 0 0 0 0
8 27 2 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 14 1 0 0 0 0
10 17 1 0 0 0 0
11 15 2 0 0 0 0
11 20 1 0 0 0 0
12 16 1 0 0 0 0
12 21 2 0 0 0 0
13 18 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
15 19 1 0 0 0 0
17 19 2 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
20 22 2 0 0 0 0
20 35 1 0 0 0 0
21 22 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
23 26 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
27 28 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(dimethylamino)-2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)methylamino]ethyl]benzo[de]isoquinoline-1,3-dione
4.2 InChl
InChI=1S/C20H21N5O2S/c1-12-22-23-17(28-12)11-21-9-10-25-19(26)14-6-4-5-13-16(24(2)3)8-7-15(18(13)14)20(25)27/h4-8,21H,9-11H2,1-3H3
4.3 InChlKey
MZVBLDCRQKXSHR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NN=C(S1)CNCCN2C(=O)C3=C4C(=C(C=C3)N(C)C)C=CC=C4C2=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
