3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
-3.3812 -0.4267 -0.2619 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9051 1.2966 -0.1754 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0226 0.4386 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7493 -0.9964 -0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4021 -1.5484 0.2167 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2873 -0.5420 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5973 0.8259 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2279 0.5119 1.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2847 0.9712 -0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1672 -2.9205 -0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0613 -0.9399 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4465 1.7382 -0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0837 -0.0162 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7761 1.3218 -0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3634 0.5161 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5313 -0.2302 0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5631 -1.6617 0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7481 -1.0102 -1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4650 -1.6995 1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0506 2.2999 -0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4733 1.5335 2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3289 0.2217 2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0464 -0.1424 2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1630 0.9783 -1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5043 2.0009 -0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1591 0.3556 -0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3164 -3.4400 0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9746 -2.8292 -1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0410 -3.5677 -0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3328 -1.9780 0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2244 2.7915 -0.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5357 2.0699 -0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9711 1.1951 0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7045 1.0968 -0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3101 0.4630 1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9636 -0.9274 0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2030 -0.8270 1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 3 1 0 0 0 0
2 7 1 0 0 0 0
2 20 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 19 1 0 0 0 0
6 7 2 0 0 0 0
6 11 1 0 0 0 0
7 12 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 2 0 0 0 0
11 30 1 0 0 0 0
12 14 2 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-ethoxy-2,2,4-trimethyl-3,4-dihydro-1H-quinoline
4.2 InChl
InChI=1S/C14H21NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-8,10,15H,5,9H2,1-4H3
4.3 InChlKey
YLDDCEXDGNXCIO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=CC2=C(C=C1)NC(CC2C)(C)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
