3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
-1.8109 2.6350 -0.0162 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7372 -0.1725 -1.1576 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9763 2.3152 1.7696 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0292 1.9950 2.7749 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4429 -1.0898 0.4598 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7204 -0.8330 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4686 0.2876 0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8579 1.6479 0.3672 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3636 3.3785 -1.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6925 -0.6630 -0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9815 -0.5941 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9608 -0.7051 1.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3318 -2.0918 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3050 -0.1122 1.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6118 -0.7636 0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8146 0.1066 0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4192 -0.3490 -0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6745 -0.6064 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7142 -2.1757 0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1339 -0.3955 -1.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4956 -0.2362 -1.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4484 4.3989 -1.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0596 4.0833 -0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1498 2.4148 -2.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3421 1.9867 1.7618 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6020 -3.2459 -0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6812 1.2686 0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3211 -3.4263 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2345 -4.4840 -0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5958 -4.5739 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0227 1.6685 -0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5829 -0.1834 2.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0818 -1.7648 1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2290 0.9826 1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0730 -0.3870 1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2700 -0.9705 1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6530 -0.2050 -0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7491 -1.7005 -0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4328 -0.3301 -2.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8312 -0.0346 -2.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6441 5.0553 -0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3958 3.8972 -1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1712 5.0209 -2.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1422 4.5769 0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8192 3.4334 -0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1783 4.8550 -1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1886 1.9014 -2.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9408 1.6590 -2.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1511 2.9626 -3.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4633 -3.2204 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2765 1.8942 1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6287 0.8876 1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9636 1.8520 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3864 -3.5235 0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6677 -5.3738 -0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0974 -5.5359 -0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2916 2.5408 2.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 25 1 0 0 0 0
3 57 1 0 0 0 0
4 25 2 0 0 0 0
5 16 2 0 0 0 0
5 19 1 0 0 0 0
6 7 2 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
8 25 1 0 0 0 0
8 31 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 15 2 0 0 0 0
10 20 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 17 2 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 19 1 0 0 0 0
13 26 2 0 0 0 0
14 18 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
16 27 1 0 0 0 0
17 21 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 28 2 0 0 0 0
20 21 2 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
26 29 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 30 1 0 0 0 0
28 54 1 0 0 0 0
29 30 2 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
4.2 InChl
InChI=1S/C25H27NO4/c1-15-21(23(24(27)28)30-25(2,3)4)22(18-9-5-6-10-19(18)26-15)17-11-12-20-16(14-17)8-7-13-29-20/h5-6,9-12,14,23H,7-8,13H2,1-4H3,(H,27,28)
4.3 InChlKey
ZFERZAMPQIXCPM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC2=CC=CC=C2C(=C1C(C(=O)O)OC(C)(C)C)C3=CC4=C(C=C3)OCCC4
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
