3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 0 0 0 0 0 0999 V2000
-2.7141 -1.0259 1.2141 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6170 0.8843 0.6782 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7473 -1.9990 1.4798 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6881 1.8017 -1.4289 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8803 -2.9128 -1.0814 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9007 0.5420 -3.1882 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2459 0.1214 0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7451 0.2186 0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6661 -0.7035 -0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0163 1.3020 0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5428 1.2442 0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1891 -0.8180 -0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9425 0.0809 0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0961 -1.0194 1.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6214 2.6032 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6922 2.2964 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5568 -0.0575 0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2659 0.9994 0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3014 2.1758 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6273 -1.6698 -1.9573 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1271 -0.3506 1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6239 -0.2699 1.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4125 -0.3514 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2240 -0.1097 2.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8014 -0.2726 0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8159 -0.5176 -1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6130 -0.0309 2.6013 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4018 -0.1123 1.4538 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4038 0.6391 -2.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5845 -1.7435 -1.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3577 3.0026 -2.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9869 -3.9471 -1.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6391 -0.3393 1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7331 1.0988 0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2322 -1.7095 -0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2921 -0.2341 -1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5752 -1.2637 0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6345 0.1796 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7072 2.5930 -0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3748 3.4107 0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2399 2.8673 -1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0843 3.2358 -0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1918 -1.0058 1.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3324 3.0081 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2829 -1.2372 -2.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7193 -1.7363 -1.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2276 -2.6858 -1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7384 -0.5340 2.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8387 -1.1946 0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6257 -0.0415 3.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4318 -0.3331 -0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0805 0.0947 3.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4832 -0.0506 1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1497 -1.9026 -2.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9320 3.0653 -3.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2836 3.0381 -2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6216 3.8526 -1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9470 -3.6628 -1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1155 -4.2138 -2.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2167 -4.8312 -0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 18 1 0 0 0 0
2 21 1 0 0 0 0
3 14 2 0 0 0 0
4 29 1 0 0 0 0
4 31 1 0 0 0 0
5 30 1 0 0 0 0
5 32 1 0 0 0 0
6 29 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 10 2 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
12 20 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 17 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 19 2 0 0 0 0
16 42 1 0 0 0 0
17 18 2 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 27 1 0 0 0 0
24 50 1 0 0 0 0
25 28 1 0 0 0 0
25 51 1 0 0 0 0
26 29 1 0 0 0 0
26 30 2 0 0 0 0
27 28 2 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (E)-2-[2-[(3-butyl-4-methyl-2-oxochromen-7-yl)oxymethyl]phenyl]-3-methoxyprop-2-enoate
4.2 InChl
InChI=1S/C26H28O6/c1-5-6-10-21-17(2)20-13-12-19(14-24(20)32-26(21)28)31-15-18-9-7-8-11-22(18)23(16-29-3)25(27)30-4/h7-9,11-14,16H,5-6,10,15H2,1-4H3/b23-16+
4.3 InChlKey
CWVRPJSBNHNJSI-XQNSMLJCSA-N
4.4 Canonical SMILES
CCCCC1=C(C2=C(C=C(C=C2)OCC3=CC=CC=C3C(=COC)C(=O)OC)OC1=O)C
4.5 lsomeric SMILES
CCCCC1=C(C2=C(C=C(C=C2)OCC3=CC=CC=C3/C(=C\OC)/C(=O)OC)OC1=O)C
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
