3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 0 0 0 0 0 0999 V2000
-4.1216 -0.9658 0.6896 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9035 -0.4046 -0.8817 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1658 2.2834 0.1252 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4942 -3.1333 1.0757 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0386 3.4398 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8076 2.8259 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4073 4.5007 0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9404 4.0992 0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3640 1.2560 -0.8863 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4715 0.0765 -0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2184 0.0609 -1.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8834 -1.0023 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3804 -1.0344 -1.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7951 -2.1197 -0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0658 -2.1104 0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9592 -1.0030 -1.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0281 -3.2351 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4105 -4.2907 0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6690 -4.1911 1.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1976 -0.3488 -1.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1468 0.2910 -0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3251 1.6698 -0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8392 -0.5006 0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2074 2.2648 0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7213 0.0946 1.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9053 1.4772 1.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0728 3.2325 0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0313 3.7801 -1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4764 3.0850 -0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0712 2.1597 0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8729 4.5039 1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5202 5.5022 0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2737 4.8859 0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6925 3.9127 1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2028 1.6587 -1.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4122 0.9299 -0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8955 0.8937 -1.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2920 -1.9935 -2.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8953 -0.4015 -2.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0259 -3.3150 -0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2474 -1.7866 1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2142 -5.1590 0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0646 -4.9849 1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1641 0.2286 -2.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5402 -1.3606 -1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7846 2.2930 -1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7016 -1.5781 0.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3502 3.3414 0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2644 -0.5184 2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5919 1.9405 2.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 41 1 0 0 0 0
2 16 1 0 0 0 0
2 20 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
4 15 1 0 0 0 0
4 19 2 0 0 0 0
5 7 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 8 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
12 15 2 0 0 0 0
13 14 2 0 0 0 0
13 16 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 18 2 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 46 1 0 0 0 0
23 25 2 0 0 0 0
23 47 1 0 0 0 0
24 26 2 0 0 0 0
24 48 1 0 0 0 0
25 26 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(phenylmethoxymethyl)-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
4.2 InChl
InChI=1S/C22H24N2O2/c25-22-18(14-24-11-4-5-12-24)13-19(20-9-6-10-23-21(20)22)16-26-15-17-7-2-1-3-8-17/h1-3,6-10,13,25H,4-5,11-12,14-16H2
4.3 InChlKey
LTGLGIQQZXSLLF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(C1)CC2=CC(=C3C=CC=NC3=C2O)COCC4=CC=CC=C4
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
