3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 0 0 0 0 0 0999 V2000
1.6337 -0.7783 0.0607 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6062 1.3141 0.6450 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5928 2.3682 0.9509 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1971 0.4804 -0.3466 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2923 0.4905 -1.6468 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9387 0.1511 -0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4562 0.2467 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5428 1.4732 -0.8453 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3478 -1.0047 -1.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7144 -0.1238 1.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6698 0.4886 -1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 0.0943 1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6922 0.4251 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2833 0.5782 -1.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4693 0.1837 1.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2006 0.5204 0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5385 -1.0852 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0135 -1.1218 0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8858 0.1334 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6920 0.0155 0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2788 -0.8763 0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4953 0.2560 0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7363 -2.2161 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3414 -2.1124 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1871 0.1074 0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9870 1.3205 0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6764 -2.4560 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8516 0.3731 -0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9903 0.7542 -1.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6352 1.4144 -0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1660 1.6977 -1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2923 2.3237 -0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9663 -0.8453 -2.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4377 -1.0945 -1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9545 -1.9649 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7953 -0.1805 0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5520 0.6758 1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4137 -1.0767 1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1108 0.6107 -2.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4184 -0.0956 2.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6804 0.7644 -2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0114 0.0609 2.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9606 0.9218 1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8295 1.2133 -0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0864 1.2507 0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1710 -3.2044 -0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4556 0.9069 1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5941 -0.8166 1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2537 -3.0054 -0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7668 -2.4002 0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4204 -3.1607 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3628 -2.8781 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0367 0.8146 -1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8864 -0.0548 -2.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6986 1.7125 -1.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 21 1 0 0 0 0
2 19 1 0 0 0 0
2 26 1 0 0 0 0
3 26 2 0 0 0 0
4 28 1 0 0 0 0
4 29 1 0 0 0 0
5 28 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 14 1 0 0 0 0
11 39 1 0 0 0 0
12 15 2 0 0 0 0
12 40 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
17 23 1 0 0 0 0
18 20 2 0 0 0 0
18 27 1 0 0 0 0
19 22 1 0 0 0 0
20 25 1 0 0 0 0
20 26 1 0 0 0 0
21 22 2 0 0 0 0
21 24 1 0 0 0 0
22 45 1 0 0 0 0
23 24 2 0 0 0 0
23 46 1 0 0 0 0
24 49 1 0 0 0 0
25 28 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[7-[(4-tert-butylphenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate
4.2 InChl
InChI=1S/C24H26O5/c1-15-19-11-10-18(12-21(19)29-23(26)20(15)13-22(25)27-5)28-14-16-6-8-17(9-7-16)24(2,3)4/h6-12H,13-14H2,1-5H3
4.3 InChlKey
FZXIFRLPTYRAGO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2)OCC3=CC=C(C=C3)C(C)(C)C)CC(=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
