3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
0.6098 -2.0745 -0.5127 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8464 2.0166 -0.3185 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5592 -3.1617 -0.1642 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7737 -0.0520 -0.4900 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9949 -1.8299 0.1656 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2481 -0.9306 0.1612 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6587 1.2589 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6568 -0.1344 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5211 2.0142 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0317 -0.7278 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8910 1.9239 0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6173 -0.8495 -0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8192 1.3418 -0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7565 -1.1321 0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8512 -0.8632 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0791 1.1798 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0579 -0.2044 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4881 3.4052 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9073 3.3178 0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7250 4.0524 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0437 -0.8773 -0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4321 -2.6518 1.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4248 -2.3141 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8752 -2.7071 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6426 -0.0523 -1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8302 -1.6134 -1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0855 -1.7985 1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9314 -0.2672 1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7847 -1.9337 -0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0278 1.6872 0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3955 4.0018 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8435 3.8456 0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7504 5.1312 0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7821 -0.3134 -1.1042 H 1 0 0 0 0 0 0 0 0 0 0 0
6.9721 -1.4092 -0.4424 H 1 0 0 0 0 0 0 0 0 0 0 0
6.2598 -0.1651 0.6009 H 1 0 0 0 0 0 0 0 0 0 0 0
4.6789 -3.4107 1.5362 H 1 0 0 0 0 0 0 0 0 0 0 0
5.6189 -2.0520 2.1942 H 1 0 0 0 0 0 0 0 0 0 0 0
6.3506 -3.1943 1.0454 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.0871 -0.3770 0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4680 -2.1938 -0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2441 -2.4371 1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9803 -3.7868 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 13 2 0 0 0 0
3 23 2 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 14 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 17 1 0 0 0 0
6 23 1 0 0 0 0
6 40 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
9 13 1 0 0 0 0
9 18 2 0 0 0 0
10 14 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 16 2 0 0 0 0
11 19 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 17 2 0 0 0 0
15 29 1 0 0 0 0
16 17 1 0 0 0 0
16 30 1 0 0 0 0
18 20 1 0 0 0 0
18 31 1 0 0 0 0
19 20 2 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 24 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
M ISO 6 34 2 35 2 36 2 37 2 38 2 39 2
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[2-[bis(trideuteriomethyl)amino]ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]acetamide
4.2 InChl
InChI=1S/C18H19N3O3/c1-11(22)19-13-9-12-5-4-6-14-16(12)15(10-13)18(24)21(17(14)23)8-7-20(2)3/h4-6,9-10H,7-8H2,1-3H3,(H,19,22)/i2D3,3D3
4.3 InChlKey
VQQUFGOEIGXAOM-XERRXZQWSA-N
4.4 Canonical SMILES
CC(=O)NC1=CC2=C3C(=C1)C=CC=C3C(=O)N(C2=O)CCN(C)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])N(CCN1C(=O)C2=CC=CC3=CC(=CC(=C32)C1=O)NC(=O)C)C([2H])([2H])[2H]
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
