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
2.6554 1.3100 -0.0089 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6878 1.2316 0.0153 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8311 -1.2971 -0.0129 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7852 -1.3830 0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7943 4.8980 0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8046 -3.4910 0.0169 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6911 -3.6656 -0.0180 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7019 -0.0368 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6954 -0.0588 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4186 -1.2392 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3751 -1.2824 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4325 1.2486 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4640 1.2034 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6619 2.5081 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7290 2.4805 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7370 -2.4566 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6565 -2.4781 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5546 -2.5287 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4712 -2.6359 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3270 3.7336 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4077 3.6929 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0506 -2.2436 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9752 -2.3960 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5572 4.8865 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2379 -3.4197 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1276 -3.4561 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3422 -0.4233 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3224 -0.5250 0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3200 -3.1095 -0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2978 -3.1302 0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2183 -3.2105 0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1952 -3.2270 -0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4088 3.8083 -0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4917 3.7470 0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3097 -1.6644 0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3419 -1.6448 -0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2571 -1.8202 -0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2874 -1.8110 0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0259 5.8653 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8019 -3.2833 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5969 -4.0216 -0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4296 -4.2108 0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4027 -4.2184 -0.8245 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 10 1 0 0 0 0
3 18 1 0 0 0 0
3 27 1 0 0 0 0
4 11 1 0 0 0 0
4 19 1 0 0 0 0
4 28 1 0 0 0 0
5 21 2 0 0 0 0
5 24 1 0 0 0 0
6 22 1 0 0 0 0
6 40 1 0 0 0 0
6 41 1 0 0 0 0
7 23 1 0 0 0 0
7 42 1 0 0 0 0
7 43 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
14 15 2 0 0 0 0
14 20 1 0 0 0 0
15 21 1 0 0 0 0
16 17 2 0 0 0 0
16 25 1 0 0 0 0
17 26 1 0 0 0 0
18 22 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
19 23 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
20 24 2 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,9-bis(2-aminoethylamino)benzo[g]isoquinoline-5,10-dione
4.2 InChl
InChI=1S/C17H19N5O2/c18-4-7-21-12-1-2-13(22-8-5-19)15-14(12)16(23)10-3-6-20-9-11(10)17(15)24/h1-3,6,9,21-22H,4-5,7-8,18-19H2
4.3 InChlKey
PEZPMAYDXJQYRV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C2C(=C1NCCN)C(=O)C3=C(C2=O)C=NC=C3)NCCN
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
