3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
-4.7630 -1.7051 0.8151 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3676 -2.2175 0.2152 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6170 -4.1580 -0.4208 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1842 1.9781 -0.7868 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1951 -2.8316 -0.2493 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2356 1.2677 -0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8034 1.4556 -1.7066 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9405 2.1402 0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1998 3.2657 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2750 3.3968 0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8589 0.6128 -1.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6127 -0.0668 -0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0782 1.6598 1.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7441 -0.5211 0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4671 0.3270 1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0671 -0.7038 -1.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6269 1.1505 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0431 -1.4826 -0.8245 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6030 0.3717 0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8111 -0.9448 0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1717 -1.9019 0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5121 -1.0928 1.8638 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2848 2.3002 -2.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2661 0.8932 -2.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5497 3.9836 -0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5521 4.3006 1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0518 -0.7005 -1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6500 2.3099 1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3443 -0.0305 1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4761 -1.1360 -2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4871 2.1769 0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2005 -2.5076 -1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1649 0.8525 1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1950 -2.6691 -0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8712 -0.8173 2.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1011 -0.2456 1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2226 -1.8399 2.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8660 -4.6322 -0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 22 1 0 0 0 0
2 21 2 0 0 0 0
3 5 1 0 0 0 0
3 38 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
5 21 1 0 0 0 0
5 34 1 0 0 0 0
6 8 2 0 0 0 0
6 12 1 0 0 0 0
7 11 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 13 1 0 0 0 0
9 10 2 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 14 2 0 0 0 0
12 27 1 0 0 0 0
13 15 2 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
14 21 1 0 0 0 0
15 29 1 0 0 0 0
16 18 1 0 0 0 0
16 30 1 0 0 0 0
17 19 2 0 0 0 0
17 31 1 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
19 20 1 0 0 0 0
19 33 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-1-[(4-methoxyphenyl)methyl]indole-6-carboxamide
4.2 InChl
InChI=1S/C17H16N2O3/c1-22-15-6-2-12(3-7-15)11-19-9-8-13-4-5-14(10-16(13)19)17(20)18-21/h2-10,21H,11H2,1H3,(H,18,20)
4.3 InChlKey
AJRGHIGYPXNABY-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CN2C=CC3=C2C=C(C=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
