3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 0 0 0 0 0 0999 V2000
4.0452 0.1825 -0.1306 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0129 2.3774 -1.3477 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4033 2.3585 -0.0129 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0437 0.5872 1.6921 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9547 -1.8673 0.5890 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9634 -2.7931 -1.2709 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0114 0.8638 0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6572 1.5083 -0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7214 0.4079 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0138 1.2805 -0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7080 -0.7217 0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1547 -0.8122 0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7179 -0.0102 1.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4230 1.1205 0.7829 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0749 -0.2358 1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0678 2.0652 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0751 0.0618 0.9313 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5613 -1.7693 -0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8356 -0.9803 -0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3229 2.6079 -1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4201 -0.0225 0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9062 -1.8537 -0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2828 1.3150 -0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2733 -1.0701 -0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1383 0.3791 -1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3165 1.1984 0.8175 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0745 -0.8057 -0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0363 -0.6839 -1.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2146 0.1354 0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0109 -1.9140 -0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9362 -2.9096 0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5199 1.7800 -1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2638 -1.7240 0.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6519 -0.3680 1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2315 -0.5203 2.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5625 -0.9272 1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7625 0.8131 1.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8457 -2.4535 -1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7098 3.3063 -1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1348 0.6628 1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2179 -2.6050 -1.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7988 -1.7601 -0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3848 -1.4250 -1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7593 -0.0900 -0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3509 0.4588 -1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4287 1.9293 1.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9118 -1.4038 -2.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0070 0.0809 1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5148 -2.8889 -0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6123 -2.7346 1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4524 -3.8818 0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 8 1 0 0 0 0
2 20 1 0 0 0 0
3 16 1 0 0 0 0
3 23 1 0 0 0 0
4 14 2 0 0 0 0
5 30 1 0 0 0 0
5 31 1 0 0 0 0
6 30 2 0 0 0 0
7 8 2 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
9 10 2 0 0 0 0
9 15 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 15 2 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
15 36 1 0 0 0 0
16 20 2 0 0 0 0
17 21 1 0 0 0 0
17 37 1 0 0 0 0
18 22 2 0 0 0 0
18 38 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
19 24 1 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
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 28 1 0 0 0 0
25 45 1 0 0 0 0
26 29 2 0 0 0 0
26 46 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 4-[7-[(4-methylphenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate
4.2 InChl
InChI=1S/C25H20O6/c1-16-3-5-17(6-4-16)14-29-20-11-12-21-22(13-20)30-15-23(24(21)26)31-19-9-7-18(8-10-19)25(27)28-2/h3-13,15H,14H2,1-2H3
4.3 InChlKey
NYRHCSOWGFASHU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)COC2=CC3=C(C=C2)C(=O)C(=CO3)OC4=CC=C(C=C4)C(=O)OC
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
