3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 1 0 0 0 0 0999 V2000
-8.3300 -1.0841 -3.3201 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.5468 -4.6265 0.7463 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.7478 1.8380 1.9783 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7209 0.4452 3.1249 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8407 2.5162 1.4213 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0734 0.4772 -2.5890 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8278 1.7777 -1.0897 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6392 -0.3260 -1.2529 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3468 1.0391 -0.7295 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8731 1.2865 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1525 1.5931 -0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1098 0.6021 0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3707 2.0284 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5399 1.4179 1.5951 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1844 0.8753 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7003 0.7504 2.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4782 2.4352 -1.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4649 0.1818 1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2772 -0.0646 -0.8014 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4256 1.1564 2.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2484 -0.9047 0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7270 2.1552 1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2348 1.3783 -2.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3155 1.2175 -1.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7856 0.1019 2.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3951 -0.1228 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0652 -1.8403 0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6915 0.4302 -1.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2087 0.8815 -0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4927 -1.4258 -0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8844 -1.4027 1.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1823 -3.1202 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1155 0.5844 -1.5741 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3994 -1.7227 -1.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7918 -2.2677 1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0897 -3.9850 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2108 -0.7176 -2.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8945 -3.5589 0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5100 0.7612 -1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0982 2.8513 -2.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1005 3.2335 -0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0175 -0.6834 -1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1388 1.2655 3.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2533 -0.2537 1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1637 -1.5056 0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5787 1.5492 -2.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0475 2.0557 -2.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5607 0.3444 -2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4878 1.7273 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6806 -0.1684 2.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1472 1.9021 -0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8674 -2.2215 -0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8003 -0.4063 1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1082 -3.4601 -0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7414 1.3776 -1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4629 -2.7417 -1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8676 -1.9223 1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1840 -4.9882 -0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7536 2.0498 -1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
1 37 1 0 0 0 0
2 38 1 0 0 0 0
3 14 1 0 0 0 0
3 22 1 0 0 0 0
4 16 1 0 0 0 0
4 25 1 0 0 0 0
5 22 2 0 0 0 0
6 24 2 0 0 0 0
7 28 1 0 0 0 0
7 59 1 0 0 0 0
8 28 2 0 0 0 0
9 19 1 0 0 0 0
9 24 1 0 0 0 0
9 49 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 13 2 0 0 0 0
11 23 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
13 17 1 0 0 0 0
13 22 1 0 0 0 0
14 20 1 0 0 0 0
15 39 1 0 0 0 0
16 20 2 0 0 0 0
17 24 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 25 2 0 0 0 0
18 26 1 0 0 0 0
19 21 1 0 0 0 0
19 28 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
21 27 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
25 50 1 0 0 0 0
26 29 2 0 0 0 0
26 30 1 0 0 0 0
27 31 2 0 0 0 0
27 32 1 0 0 0 0
29 33 1 0 0 0 0
29 51 1 0 0 0 0
30 34 2 0 0 0 0
30 52 1 0 0 0 0
31 35 1 0 0 0 0
31 53 1 0 0 0 0
32 36 2 0 0 0 0
32 54 1 0 0 0 0
33 37 2 0 0 0 0
33 55 1 0 0 0 0
34 37 1 0 0 0 0
34 56 1 0 0 0 0
35 38 2 0 0 0 0
35 57 1 0 0 0 0
36 38 1 0 0 0 0
36 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-3-(4-chlorophenyl)-2-[[2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]propanoic acid
4.2 InChl
InChI=1S/C29H21Cl2NO6/c1-15-20-11-22-23(17-4-8-19(31)9-5-17)14-37-25(22)13-26(20)38-29(36)21(15)12-27(33)32-24(28(34)35)10-16-2-6-18(30)7-3-16/h2-9,11,13-14,24H,10,12H2,1H3,(H,32,33)(H,34,35)/t24-/m1/s1
4.3 InChlKey
CADCBCBUNYHZSG-XMMPIXPASA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=CC3=C(C=C12)C(=CO3)C4=CC=C(C=C4)Cl)CC(=O)N[C@H](CC5=CC=C(C=C5)Cl)C(=O)O
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
