3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 1 0 0 0 0 0999 V2000
5.5594 -1.0303 0.7385 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5159 -0.2496 -1.0333 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8143 1.8877 -0.7617 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3045 -2.3514 0.5258 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0035 2.2454 0.3933 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7870 1.5238 -0.1011 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1188 0.3327 0.8496 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7833 -0.5256 -0.3564 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4661 -1.1954 -0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1248 0.5644 1.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2240 1.3348 0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2108 -0.4564 -0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3331 0.6217 -0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7554 -1.7527 -0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0040 0.4412 -0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4598 -0.8835 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5770 -1.9666 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8043 -1.0949 0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6361 0.0233 0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0643 1.2694 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9964 0.2616 0.7674 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1673 1.6254 0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7389 2.3971 -2.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8404 -3.0223 -0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2894 -0.3261 -1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1495 -1.6497 0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5796 -1.9930 -1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4404 1.3718 1.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5285 -0.3246 2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6324 0.8549 2.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7839 1.4047 1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9322 1.0708 -0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8143 2.3234 0.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3888 -2.6248 -0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9081 -2.9918 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7586 -0.4677 1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0128 2.2775 0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1477 3.4113 -2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3320 1.7823 -2.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3000 2.4405 -2.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1256 -4.0337 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7329 -2.5032 -0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0997 -3.0949 -1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
3 13 1 0 0 0 0
3 23 1 0 0 0 0
4 18 1 0 0 0 0
4 24 1 0 0 0 0
5 20 1 0 0 0 0
5 22 1 0 0 0 0
6 15 1 0 0 0 0
6 20 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
14 17 2 0 0 0 0
14 34 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
17 35 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 2 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-4,8-dimethoxyfuro[2,3-b]quinoline
4.2 InChl
InChI=1S/C18H19NO5/c1-18(2)13(24-18)9-23-12-6-5-10-14(16(12)21-4)19-17-11(7-8-22-17)15(10)20-3/h5-8,13H,9H2,1-4H3/t13-/m0/s1
4.3 InChlKey
ZFZSGUNUXDDUOD-ZDUSSCGKSA-N
4.4 Canonical SMILES
CC1([C@@H](O1)COC2=C(C3=C(C=C2)C(=C4C=COC4=N3)OC)OC)C
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
