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
-6.2528 -0.6026 -0.2363 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6264 2.1223 -0.8975 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6808 0.3905 0.3634 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6069 1.3514 0.2547 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7205 -0.0536 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7167 0.3011 1.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4225 -0.6542 -1.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2773 -1.5218 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5806 -0.9008 1.4615 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2822 -1.8583 -0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9689 1.1784 -0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5263 1.2139 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2184 0.0408 -0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6136 0.0710 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1185 2.4189 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2277 -0.3066 0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7717 -1.0354 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6032 -2.2796 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2734 1.2887 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3887 -1.0928 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0763 -1.9250 -0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5052 2.4473 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3304 0.2082 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4150 -0.8018 0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0577 -0.8118 0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3662 1.1282 0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1767 0.6576 1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6794 -0.9625 -1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0542 0.0975 -1.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7865 -2.4478 0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9249 -1.6625 1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2699 -0.6132 2.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8221 -2.2022 -1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6305 -2.6774 -0.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2479 -0.9121 -0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4394 3.3491 0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1166 0.0694 0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8841 0.4940 1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5234 -1.1921 1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4517 -2.8586 0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2913 -2.9011 -1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9140 -2.0529 -0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7002 -2.8054 -0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2665 -1.5888 -1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9869 3.4036 0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2259 -1.0911 1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4787 -0.5549 0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 16 1 0 0 0 0
2 11 2 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 19 2 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 25 1 0 0 0 0
6 9 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 10 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
14 19 1 0 0 0 0
14 20 2 0 0 0 0
15 22 2 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
17 23 2 0 0 0 0
18 21 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 22 1 0 0 0 0
20 42 1 0 0 0 0
21 24 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,4-dihydro-2H-pyrano[2,3-b]quinolin-7-yl-(4-methoxycyclohexyl)methanone
4.2 InChl
InChI=1S/C20H23NO3/c1-23-17-7-4-13(5-8-17)19(22)14-6-9-18-16(11-14)12-15-3-2-10-24-20(15)21-18/h6,9,11-13,17H,2-5,7-8,10H2,1H3
4.3 InChlKey
QOTAQTRFJWLFCR-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1CCC(CC1)C(=O)C2=CC3=CC4=C(N=C3C=C2)OCCC4
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
