3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
-3.5135 2.0971 -0.2722 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4639 0.9116 -0.2772 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7560 -1.3920 -0.7868 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5592 1.0853 0.5192 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2021 -0.7431 -1.0027 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3871 -1.3831 -0.4824 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8138 2.3400 0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4444 2.2587 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8332 -0.1148 0.9626 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2579 1.0369 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6424 -0.0948 0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8941 1.1018 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6275 1.0063 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4181 -1.2270 0.9298 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6394 -0.1666 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3867 -0.1275 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7833 -1.2421 0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8982 -0.9839 1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8159 -1.9163 -0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8091 -0.1461 -0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6428 -2.0908 0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1643 -0.2095 -2.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4309 3.1835 0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5609 2.5063 1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0390 3.1666 -0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1722 2.2057 -1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2682 -1.0042 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9639 -0.1799 2.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0908 1.8773 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9595 -2.1034 1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3454 -2.1341 0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5917 -0.8062 2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3243 -2.5289 -1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0136 -2.9239 1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8093 0.6717 -2.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1318 0.0534 -2.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5242 -0.9653 -3.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9025 -2.2699 -0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7798 -2.0906 -1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 20 2 0 0 0 0
3 6 1 0 0 0 0
3 39 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 15 1 0 0 0 0
5 19 1 0 0 0 0
5 22 1 0 0 0 0
6 20 1 0 0 0 0
6 38 1 0 0 0 0
7 8 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
13 16 2 0 0 0 0
13 29 1 0 0 0 0
14 17 2 0 0 0 0
14 30 1 0 0 0 0
15 18 2 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
17 31 1 0 0 0 0
18 21 1 0 0 0 0
18 32 1 0 0 0 0
19 21 2 0 0 0 0
19 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
22 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-hydroxy-2-(1-methylpyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide
4.2 InChl
InChI=1S/C16H17N3O3/c1-18-7-2-3-14(18)16(21)19-8-6-11-9-12(15(20)17-22)4-5-13(11)10-19/h2-5,7,9,22H,6,8,10H2,1H3,(H,17,20)
4.3 InChlKey
NNQAQGDSGCGFER-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=CC=C1C(=O)N2CCC3=C(C2)C=CC(=C3)C(=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
