3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 1 0 0 0 0 0999 V2000
2.8354 2.2315 0.1165 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4005 -1.0863 -0.0273 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8493 3.2441 0.4490 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4553 2.7140 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7545 1.2699 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1169 1.0611 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6632 -0.2173 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0731 0.1815 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1966 4.5290 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7404 -1.2854 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0493 -0.4652 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5261 -1.7707 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2502 -2.5791 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5191 0.3217 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6256 -2.8282 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9933 -2.0338 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4039 -0.7042 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8707 -0.5628 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4358 0.6391 -0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6563 -1.6344 0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8243 0.7730 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0447 -1.5006 0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6287 -0.2969 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9169 3.4154 1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1355 3.0386 -0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2864 3.0129 0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2148 4.3693 -1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4785 5.3222 -0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1982 4.8698 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7530 0.3640 0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5681 -3.4267 -0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8798 1.3449 0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9770 -3.8556 -0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5311 -1.2943 0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2247 -3.0186 0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3723 -1.9941 -1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0443 -1.7310 -0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8517 1.4899 -0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2165 -2.5782 0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2799 1.7082 -0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6713 -2.3335 0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7098 -0.1932 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 6 1 0 0 0 0
2 8 2 0 0 0 0
2 10 1 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
3 24 1 0 0 0 0
4 5 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 6 2 0 0 0 0
5 8 1 0 0 0 0
6 7 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 14 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
11 12 2 0 0 0 0
11 30 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 15 2 0 0 0 0
13 31 1 0 0 0 0
14 17 2 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
17 37 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 38 1 0 0 0 0
20 22 2 0 0 0 0
20 39 1 0 0 0 0
21 23 2 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2,8-dimethyl-4-[(E)-2-phenylethenyl]-2,3-dihydrofuro[3,2-c]quinoline
4.2 InChl
InChI=1S/C21H19NO/c1-14-8-10-19-17(12-14)21-18(13-15(2)23-21)20(22-19)11-9-16-6-4-3-5-7-16/h3-12,15H,13H2,1-2H3/b11-9+/t15-/m0/s1
4.3 InChlKey
RFWUNWQCELDUNB-GDXASINISA-N
4.4 Canonical SMILES
C[C@H]1CC2=C(O1)C3=C(C=CC(=C3)C)N=C2/C=C/C4=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
