3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 0 0 0 0 0 0999 V2000
-1.9194 -3.4592 -0.2898 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9953 -1.2820 1.3576 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3835 1.5558 -0.4486 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9632 3.2797 0.3468 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7919 -4.5058 -1.0799 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4990 -1.3958 2.5232 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7964 -0.0994 -1.9943 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7902 0.8578 2.0267 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0548 -1.1108 0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4787 -1.1028 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3198 -2.2857 0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3853 0.0374 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3938 0.0184 0.8559 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0317 0.6254 1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2132 0.9260 2.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6756 -1.2299 1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0339 -2.3610 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0202 -2.2384 -0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0370 -0.0421 1.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7639 1.6090 -0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1120 0.2561 1.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5252 0.9081 -1.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2584 -3.4901 -0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5887 -0.0848 1.8584 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0521 -0.3058 2.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9783 1.3457 1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3914 1.9977 -0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1179 2.2165 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5736 0.6985 -1.6659 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0351 0.6544 -1.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8278 0.7808 -2.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9040 -0.4524 -2.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8701 1.8905 -1.4929 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5312 -0.4114 -2.3244 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4973 1.9317 -1.7357 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6402 0.8239 -2.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6750 3.4440 1.5724 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8036 -0.3927 0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0972 0.6538 1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9170 0.9614 0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4737 0.2147 3.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4318 1.9338 2.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5813 -3.2904 0.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0672 -2.2931 -0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3956 0.8764 1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4042 1.4017 -0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9866 2.6314 0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0128 -0.4133 2.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9655 0.7521 -1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3240 1.7120 1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5070 0.7185 1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1164 0.2100 2.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5115 1.4567 2.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4958 2.6727 -1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4370 -1.3898 -2.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3679 2.8043 -1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0215 -1.3150 -2.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9594 2.8662 -1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0922 -0.1700 -2.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8265 1.2092 -3.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1489 1.4752 -1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2992 4.3374 1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9949 3.6270 2.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3505 2.6028 1.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 23 1 0 0 0 0
2 16 1 0 0 0 0
2 24 1 0 0 0 0
3 20 1 0 0 0 0
3 30 1 0 0 0 0
4 28 1 0 0 0 0
4 37 1 0 0 0 0
5 23 2 0 0 0 0
6 25 2 0 0 0 0
7 30 2 0 0 0 0
8 15 1 0 0 0 0
8 25 1 0 0 0 0
8 50 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 12 1 0 0 0 0
10 18 2 0 0 0 0
11 17 1 0 0 0 0
12 21 2 0 0 0 0
12 22 1 0 0 0 0
13 19 2 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 20 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
17 43 1 0 0 0 0
18 23 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 26 1 0 0 0 0
21 48 1 0 0 0 0
22 27 2 0 0 0 0
22 49 1 0 0 0 0
24 25 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
26 28 2 0 0 0 0
26 53 1 0 0 0 0
27 28 1 0 0 0 0
27 54 1 0 0 0 0
29 30 1 0 0 0 0
29 32 2 0 0 0 0
29 33 1 0 0 0 0
31 34 2 0 0 0 0
31 35 1 0 0 0 0
31 36 1 0 0 0 0
32 34 1 0 0 0 0
32 55 1 0 0 0 0
33 35 2 0 0 0 0
33 56 1 0 0 0 0
34 57 1 0 0 0 0
35 58 1 0 0 0 0
36 59 1 0 0 0 0
36 60 1 0 0 0 0
36 61 1 0 0 0 0
37 62 1 0 0 0 0
37 63 1 0 0 0 0
37 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[2-[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxyacetyl]amino]propyl 4-methylbenzoate
4.2 InChl
InChI=1S/C29H27NO7/c1-19-4-6-21(7-5-19)29(33)35-15-3-14-30-27(31)18-36-23-12-13-24-25(17-28(32)37-26(24)16-23)20-8-10-22(34-2)11-9-20/h4-13,16-17H,3,14-15,18H2,1-2H3,(H,30,31)
4.3 InChlKey
HWKCNVNHCTVWNT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C(=O)OCCCNC(=O)COC2=CC3=C(C=C2)C(=CC(=O)O3)C4=CC=C(C=C4)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
