3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 0 0 0 0 0 0999 V2000
-0.8784 -1.9600 -0.6027 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6133 -1.5214 1.0054 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0168 -2.2066 -1.3575 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6011 0.3186 -0.7322 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7064 -0.6376 -1.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0989 0.8371 -1.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2112 -0.8770 -1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3967 -0.3837 1.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6815 -0.6039 0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0345 -1.3464 0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8038 -0.0190 1.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5684 -1.6411 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0958 -0.1886 0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2950 -1.1503 1.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1068 -1.9504 -0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3694 -1.7395 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6060 1.4306 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5376 0.2029 2.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4386 -0.2146 -2.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8803 -0.1811 1.9758 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7076 0.6076 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2343 -1.6431 -0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8888 0.7120 -0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8179 -0.3296 1.5833 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8586 2.5368 0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1444 0.0767 1.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0475 1.0284 0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4489 1.2395 -1.9021 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3330 3.4132 -0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4685 2.9803 1.7531 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5817 1.5523 -0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7811 1.6578 -1.9478 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1122 -1.0180 -2.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1900 -1.2242 -0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1943 0.9017 -1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7675 1.4006 -1.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1084 0.7501 1.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1700 -2.1109 0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5698 -1.4659 -1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9727 -3.0350 -0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6425 -2.5173 -0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9268 0.8890 1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2357 0.9600 2.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9739 0.7111 -1.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6709 -0.8684 -2.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0995 0.0395 -3.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6005 0.2809 2.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3868 -0.7459 2.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7374 -0.0245 2.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6829 0.9501 1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8425 1.3327 -2.8012 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6185 3.0876 -1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7038 4.4359 -0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2385 3.4390 -0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3781 2.9957 1.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8627 2.3180 2.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8504 3.9874 1.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6175 1.8764 -0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1896 2.0654 -2.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 22 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 22 2 0 0 0 0
4 13 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 33 1 0 0 0 0
5 34 1 0 0 0 0
6 17 1 0 0 0 0
6 35 1 0 0 0 0
6 36 1 0 0 0 0
7 12 2 3 0 0 0
7 19 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
8 18 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
9 22 1 0 0 0 0
10 16 1 0 0 0 0
11 37 1 0 0 0 0
12 15 1 0 0 0 0
12 38 1 0 0 0 0
13 24 1 0 0 0 0
14 16 2 0 0 0 0
14 20 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
17 25 2 0 0 0 0
17 42 1 0 0 0 0
18 20 2 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
21 23 1 0 0 0 0
21 26 1 0 0 0 0
21 27 2 0 0 0 0
23 28 2 0 0 0 0
24 26 2 0 0 0 0
24 48 1 0 0 0 0
25 29 1 0 0 0 0
25 30 1 0 0 0 0
26 49 1 0 0 0 0
27 31 1 0 0 0 0
27 50 1 0 0 0 0
28 32 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
31 32 2 0 0 0 0
31 58 1 0 0 0 0
32 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-(3,7-dimethylocta-2,6-dienoxy)-3-quinolin-2-ylchromen-2-one
4.2 InChl
InChI=1S/C28H27NO3/c1-19(2)7-6-8-20(3)15-16-31-23-13-11-22-17-24(28(30)32-27(22)18-23)26-14-12-21-9-4-5-10-25(21)29-26/h4-5,7,9-15,17-18H,6,8,16H2,1-3H3
4.3 InChlKey
UOQTYHOLIYZSPV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCOC1=CC2=C(C=C1)C=C(C(=O)O2)C3=NC4=CC=CC=C4C=C3)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
