3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 61 0 0 0 0 0 0 0999 V2000
-3.6256 2.3155 -0.9328 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7119 -2.3504 -0.9667 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6618 -2.3597 -0.8760 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6734 2.3050 -1.0165 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6474 -0.0184 -1.0354 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6449 -0.0287 -1.0327 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0088 -0.0609 -1.7609 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4324 -0.0367 -1.8430 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4297 -0.0481 -1.8372 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2006 -0.0346 -0.9471 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1995 -0.0495 -0.9389 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0376 0.0173 0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0389 0.0071 0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4303 1.2343 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4770 -1.2175 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4505 -1.2268 0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4580 1.2244 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1595 1.2399 -0.6712 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2080 -1.2611 -0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1788 -1.2700 -0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1873 1.2304 -0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2546 0.0358 1.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2571 0.0246 1.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0131 2.4529 0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1052 -2.4176 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0533 -2.4271 0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0675 2.4423 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8261 1.2646 1.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8721 -1.1748 1.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8487 -1.1862 1.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8557 1.2527 1.4703 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2084 2.4643 1.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3002 -2.3927 1.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2498 -2.4033 1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2637 2.4527 1.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4365 -0.9251 -2.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4235 0.8401 -2.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4153 0.8253 -2.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4346 -0.9394 -2.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2108 0.8614 -0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2297 -0.9039 -0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2183 -0.9260 -0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2114 0.8421 -0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0096 -0.8871 -2.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5525 3.4027 0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6804 -3.3807 0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6075 -3.3898 0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6269 3.3921 0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7597 1.2984 2.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8064 -1.1802 2.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7836 -1.1924 2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7907 1.2857 2.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6603 3.4094 1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7876 -3.3235 1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7173 -3.3342 1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7366 3.3972 1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 19 2 0 0 0 0
3 20 2 0 0 0 0
4 21 2 0 0 0 0
5 8 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 9 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 44 1 0 0 0 0
8 10 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 11 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 22 2 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 23 2 0 0 0 0
14 18 1 0 0 0 0
14 24 2 0 0 0 0
15 19 1 0 0 0 0
15 25 2 0 0 0 0
16 20 1 0 0 0 0
16 26 2 0 0 0 0
17 21 1 0 0 0 0
17 27 2 0 0 0 0
22 28 1 0 0 0 0
22 29 1 0 0 0 0
23 30 1 0 0 0 0
23 31 1 0 0 0 0
24 32 1 0 0 0 0
24 45 1 0 0 0 0
25 33 1 0 0 0 0
25 46 1 0 0 0 0
26 34 1 0 0 0 0
26 47 1 0 0 0 0
27 35 1 0 0 0 0
27 48 1 0 0 0 0
28 32 2 0 0 0 0
28 49 1 0 0 0 0
29 33 2 0 0 0 0
29 50 1 0 0 0 0
30 34 2 0 0 0 0
30 51 1 0 0 0 0
31 35 2 0 0 0 0
31 52 1 0 0 0 0
32 53 1 0 0 0 0
33 54 1 0 0 0 0
34 55 1 0 0 0 0
35 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]benzo[de]isoquinoline-1,3-dione
4.2 InChl
InChI=1S/C28H21N3O4/c32-25-19-9-1-5-17-6-2-10-20(23(17)19)26(33)30(25)15-13-29-14-16-31-27(34)21-11-3-7-18-8-4-12-22(24(18)21)28(31)35/h1-12,29H,13-16H2
4.3 InChlKey
UPLUIYHKSADQOZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CCNCCN4C(=O)C5=CC=CC6=C5C(=CC=C6)C4=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
