3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
-0.9388 -2.6050 0.4528 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1449 1.9928 0.5456 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2541 -0.0659 1.2518 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4461 1.9476 -0.0957 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4941 -0.3145 0.5730 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8524 0.8729 -0.7711 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8159 -0.6225 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8983 -0.5605 0.9328 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2811 -0.8560 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1923 0.1611 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7438 -1.1625 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3287 1.2539 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1715 -0.9261 -1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3200 -1.4383 0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8973 1.0268 0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5603 0.4016 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6363 -1.1897 -0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6300 -2.2345 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8049 2.5656 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4355 -0.6828 -0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0221 1.7214 -0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9721 -1.9917 -0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1492 2.7953 -0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2782 -0.0891 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7333 0.3104 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4791 -1.4249 -0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9693 -1.4991 1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2365 0.2372 1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6092 -0.0417 0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3687 -1.7894 0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0902 0.0145 -1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8152 -1.7262 -1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2076 -1.3261 -1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7313 -2.1267 -0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2948 -3.2647 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1452 3.4207 0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4887 -0.5175 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0687 1.9254 -0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6592 -2.8232 -0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5185 3.8126 -0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9429 0.8502 -1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2243 2.0983 -0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 15 2 0 0 0 0
3 24 2 0 0 0 0
4 6 1 0 0 0 0
4 42 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 24 1 0 0 0 0
6 41 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 16 2 0 0 0 0
11 14 1 0 0 0 0
11 18 2 0 0 0 0
12 15 1 0 0 0 0
12 19 2 0 0 0 0
13 17 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
17 24 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 22 1 0 0 0 0
18 35 1 0 0 0 0
19 23 1 0 0 0 0
19 36 1 0 0 0 0
20 22 2 0 0 0 0
20 37 1 0 0 0 0
21 23 2 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-hydroxyhexanamide
4.2 InChl
InChI=1S/C18H18N2O4/c21-15(19-24)10-2-1-3-11-20-17(22)13-8-4-6-12-7-5-9-14(16(12)13)18(20)23/h4-9,24H,1-3,10-11H2,(H,19,21)
4.3 InChlKey
JTDYUFSDZATMKU-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CCCCCC(=O)NO
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
