3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 59 0 0 0 0 0 0 0999 V2000
1.2849 -0.9407 3.0080 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6607 -1.4781 -1.0183 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3702 -2.1442 -0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7328 -1.6424 -0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4365 -2.6921 -1.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6564 -1.1986 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1002 -3.2446 -0.9391 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1115 0.0029 1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7509 -2.2269 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8986 1.2747 0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4819 -0.5034 -0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5985 -2.0791 1.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3775 -0.2930 1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4136 -1.0877 1.7992 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8315 -1.6326 -2.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3113 2.4025 1.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4202 0.2885 -1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9394 1.7735 0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9948 2.6259 1.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1671 0.6563 1.6732 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0429 2.5486 -0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2093 1.2363 -0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8093 3.1197 -1.6363 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0829 1.4197 0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1250 3.8148 -2.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5320 -2.9283 0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8643 -1.3201 0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5973 -0.8433 -1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2296 -2.4615 -1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2546 -1.9033 -2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9592 -3.4974 -1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6358 -0.9392 -0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8182 -2.0343 0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3269 -4.0588 -0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4339 -3.7610 -1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1808 -0.2773 1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8248 0.2276 1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8698 1.6104 -0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2980 1.0829 -0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1060 -2.6651 1.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1015 -2.2927 -2.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7041 -0.6709 -2.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8236 -2.0383 -2.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0047 3.0599 1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5722 0.1890 -2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3358 0.8962 0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3089 1.3811 1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6614 3.4613 1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0799 0.8125 2.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7398 1.8761 -0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4643 3.3619 0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9244 1.8299 -0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5634 3.8397 -1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3378 2.3129 -2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6962 2.1560 1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6487 4.6466 -2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8731 3.1175 -3.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4417 4.2143 -3.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 9 1 0 0 0 0
2 11 1 0 0 0 0
2 15 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 26 1 0 0 0 0
3 27 1 0 0 0 0
4 6 1 0 0 0 0
4 28 1 0 0 0 0
4 29 1 0 0 0 0
5 7 1 0 0 0 0
5 30 1 0 0 0 0
5 31 1 0 0 0 0
6 8 1 0 0 0 0
6 32 1 0 0 0 0
6 33 1 0 0 0 0
7 9 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 12 2 0 0 0 0
10 16 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 17 2 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 20 2 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 19 2 0 0 0 0
16 44 1 0 0 0 0
17 22 1 0 0 0 0
17 45 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
20 24 1 0 0 0 0
20 49 1 0 0 0 0
21 23 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 24 2 0 0 0 0
22 52 1 0 0 0 0
23 25 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-methyl-2-[(Z)-tridec-8-enyl]quinolin-4-one
4.2 InChl
InChI=1S/C23H33NO/c1-3-4-5-6-7-8-9-10-11-12-13-16-20-19-23(25)21-17-14-15-18-22(21)24(20)2/h6-7,14-15,17-19H,3-5,8-13,16H2,1-2H3/b7-6-
4.3 InChlKey
HWFYWIVOYBPLQU-SREVYHEPSA-N
4.4 Canonical SMILES
CCCCC=CCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C
4.5 lsomeric SMILES
CCCC/C=C\CCCCCCCC1=CC(=O)C2=CC=CC=C2N1C
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
