3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 86 0 1 0 0 0 0 0999 V2000
0.1641 -2.2811 -0.0976 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4873 1.3011 -2.5562 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0892 -3.0844 -2.2514 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2348 2.0297 1.9823 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0857 2.4761 1.0997 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1880 -3.5629 0.6642 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8262 -3.6432 1.1381 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6129 1.8185 0.3197 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7579 1.6852 -0.2700 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1852 0.3373 -1.4263 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5884 -0.8556 -1.9067 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3007 -0.1061 -2.8552 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5493 1.6082 -1.1115 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0543 2.8088 -1.8085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0417 1.5080 -1.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1837 -2.1970 -1.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3660 3.2366 -1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9184 1.8647 0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1135 3.6639 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3841 2.1229 -1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2037 1.6630 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9888 3.2777 1.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1885 1.8236 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0093 4.4668 0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5512 1.3829 -2.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2198 -3.5535 0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7307 0.2747 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7790 3.7031 2.6252 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1578 0.8197 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2049 4.8850 1.9259 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5132 0.3748 -2.4665 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7084 -3.5770 0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8965 -0.2090 1.3479 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0546 -0.5314 -1.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6817 4.5060 2.9313 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3185 0.0960 -1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3859 -1.4986 1.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5441 -1.8210 -0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3559 -2.4872 1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4448 -4.6891 0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7098 -2.3047 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7396 -2.5096 1.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8285 -4.7116 0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4759 -3.6218 0.9688 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3327 -3.9940 2.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4236 -2.4954 1.7393 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9519 0.0874 -0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6441 -0.8153 -2.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1903 0.4557 -3.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1480 -0.6759 -3.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1993 2.6172 -2.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6602 3.6414 -1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1621 1.6643 0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7800 4.1013 -1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5171 2.3183 0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6255 2.0781 -1.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6815 4.8273 -0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0359 1.6585 -3.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1388 -4.3740 -0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2670 -3.6671 1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4632 3.4068 3.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7894 0.5980 0.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0567 5.5158 2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6595 -0.1693 -3.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6491 0.4095 2.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9315 -0.1673 -2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5171 4.8347 3.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0741 -0.6816 -1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4902 -1.8108 2.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7947 -2.4443 -1.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7961 -1.6159 1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9530 -5.5448 -0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1775 -1.6346 1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3969 -5.5806 0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0659 -3.3854 2.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3669 -4.0345 2.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7238 -5.0164 1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0691 -2.3472 2.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2900 -1.6019 1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5004 -2.6850 1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 26 1 0 0 0 0
2 15 2 0 0 0 0
3 16 2 0 0 0 0
4 18 2 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 41 1 0 0 0 0
6 45 1 0 0 0 0
7 44 1 0 0 0 0
7 46 1 0 0 0 0
8 13 1 0 0 0 0
8 18 1 0 0 0 0
8 53 1 0 0 0 0
9 15 1 0 0 0 0
9 18 1 0 0 0 0
9 21 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 47 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 48 1 0 0 0 0
12 49 1 0 0 0 0
12 50 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
14 51 1 0 0 0 0
14 52 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
17 54 1 0 0 0 0
19 22 1 0 0 0 0
19 24 2 0 0 0 0
20 23 1 0 0 0 0
20 25 2 0 0 0 0
21 27 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 28 2 0 0 0 0
23 29 2 0 0 0 0
24 30 1 0 0 0 0
24 57 1 0 0 0 0
25 31 1 0 0 0 0
25 58 1 0 0 0 0
26 32 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 33 2 0 0 0 0
27 34 1 0 0 0 0
28 35 1 0 0 0 0
28 61 1 0 0 0 0
29 36 1 0 0 0 0
29 62 1 0 0 0 0
30 35 2 0 0 0 0
30 63 1 0 0 0 0
31 36 2 0 0 0 0
31 64 1 0 0 0 0
32 39 2 0 0 0 0
32 40 1 0 0 0 0
33 37 1 0 0 0 0
33 65 1 0 0 0 0
34 38 2 0 0 0 0
34 66 1 0 0 0 0
35 67 1 0 0 0 0
36 68 1 0 0 0 0
37 41 2 0 0 0 0
37 69 1 0 0 0 0
38 41 1 0 0 0 0
38 70 1 0 0 0 0
39 42 1 0 0 0 0
39 71 1 0 0 0 0
40 43 2 0 0 0 0
40 72 1 0 0 0 0
42 44 2 0 0 0 0
42 73 1 0 0 0 0
43 44 1 0 0 0 0
43 74 1 0 0 0 0
45 75 1 0 0 0 0
45 76 1 0 0 0 0
45 77 1 0 0 0 0
46 78 1 0 0 0 0
46 79 1 0 0 0 0
46 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-methoxyphenyl)methyl (1S,2S)-2-[(4R)-1-[(4-methoxyphenyl)methyl]-2,5-dioxo-4-(9H-xanthen-9-ylmethyl)imidazolidin-4-yl]cyclopropane-1-carboxylate
4.2 InChl
InChI=1S/C37H34N2O7/c1-43-25-15-11-23(12-16-25)21-39-35(41)37(38-36(39)42,31-19-29(31)34(40)45-22-24-13-17-26(44-2)18-14-24)20-30-27-7-3-5-9-32(27)46-33-10-6-4-8-28(30)33/h3-18,29-31H,19-22H2,1-2H3,(H,38,42)/t29-,31-,37+/m0/s1
4.3 InChlKey
GYPKROUEYXTZBH-ODYUNIFUSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CN2C(=O)C(NC2=O)(CC3C4=CC=CC=C4OC5=CC=CC=C35)C6CC6C(=O)OCC7=CC=C(C=C7)OC
4.5 lsomeric SMILES
COC1=CC=C(C=C1)CN2C(=O)[C@@](NC2=O)(CC3C4=CC=CC=C4OC5=CC=CC=C35)[C@H]6C[C@@H]6C(=O)OCC7=CC=C(C=C7)OC
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
