3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 0 0 0 0 0 0999 V2000
1.1484 0.7113 -0.9381 S 0 0 0 0 0 0 0 0 0 0 0 0
3.9223 1.9075 -1.8307 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1333 -1.7297 -0.3034 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4954 0.8575 -0.4239 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8622 0.5156 -0.2047 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7031 -1.5949 0.3962 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7821 -0.1918 1.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1741 0.4680 -0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3467 -1.6094 0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6989 -0.9643 -0.9319 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8345 1.2601 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2416 -2.9522 0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5310 1.2924 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1364 1.0594 0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2258 1.7415 1.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2737 0.7645 0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8386 1.6064 1.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0653 -0.8495 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0163 0.1898 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6975 -0.5455 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2089 1.7865 0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5717 1.5027 0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3839 -0.1143 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5099 -2.1623 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8079 -1.4242 -0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8727 -2.4463 -0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4091 0.9211 0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3544 0.3944 1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7576 -0.2698 1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1302 0.9068 -1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8498 1.0900 -0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3629 -2.0574 1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6772 -2.2181 0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0798 -1.5414 -1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7173 -0.9362 -1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2840 -3.4065 1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2686 -2.9368 -0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6419 -3.6002 -0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9555 2.1554 1.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3872 1.8991 2.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9674 -1.3489 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8960 2.8143 0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2490 2.3456 0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7968 -2.9772 -0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1964 -3.4687 -0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1909 1.7847 0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6857 -0.9791 -0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 11 2 0 0 0 0
3 25 1 0 0 0 0
3 47 1 0 0 0 0
4 27 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 2 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 40 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
18 24 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
20 41 1 0 0 0 0
21 22 2 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
23 25 2 0 0 0 0
23 27 1 0 0 0 0
24 26 2 0 0 0 0
24 44 1 0 0 0 0
25 26 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-hydroxy-6-[5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]naphthalene-1-carbaldehyde
4.2 InChl
InChI=1S/C21H20N2O3S/c1-22-8-10-23(11-9-22)21(26)20-7-6-19(27-20)15-2-4-16-14(12-15)3-5-18(25)17(16)13-24/h2-7,12-13,25H,8-11H2,1H3
4.3 InChlKey
IVQVBMWPWPTSNO-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C(=O)C2=CC=C(S2)C3=CC4=C(C=C3)C(=C(C=C4)O)C=O
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
