3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 83 0 1 0 0 0 0 0999 V2000
2.2293 2.2146 0.7800 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2109 0.1505 2.0958 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4656 2.1174 -1.4312 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0983 -2.5196 -1.1450 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7472 -4.2150 0.2095 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7818 3.3005 -0.7571 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8820 4.5655 -1.1180 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9239 -1.7625 -0.7885 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5042 -1.1563 0.6617 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5986 0.2483 -0.5065 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1143 1.2987 0.3085 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2173 1.6058 -0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2012 -0.9501 0.1676 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1684 -1.7745 0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3427 -0.5674 1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3296 1.9179 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1835 -1.7463 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2816 -1.8851 -0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3095 -2.0073 1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1923 -2.7393 -0.9576 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7928 -1.0273 1.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0053 -3.2206 1.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9509 -3.9115 -0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6644 -1.0465 2.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4291 -2.5112 -2.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5868 0.1225 0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4009 2.8066 0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0216 -3.4801 2.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9308 -4.8501 -1.9051 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6847 -1.3023 3.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4157 -3.4442 -3.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3603 -2.5201 2.9990 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1633 -4.6148 -3.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6560 -0.1178 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2553 1.4309 1.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4850 4.1943 0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4868 2.0101 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3939 0.9501 -0.6106 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9931 2.4988 0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6547 4.7854 -0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6566 2.6011 -0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0625 2.2584 -0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7405 3.9887 -0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3878 4.6121 -0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9532 3.6916 -1.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2570 0.0850 -1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0990 1.1889 1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0559 1.7937 0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2382 2.2574 -1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5141 -2.8047 1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0475 -1.3506 1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6079 -2.2018 -1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4633 -0.7905 -0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6406 -0.8832 2.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3426 -1.9672 1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1392 -0.0982 2.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0198 -1.5625 -2.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5571 -4.4255 2.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5180 -5.7618 -1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9479 -0.5531 3.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1464 -3.2403 -4.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1521 -2.7203 3.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1585 -5.3375 -3.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9242 -1.1317 -0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4317 1.6349 1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6427 4.8200 0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4262 0.9286 0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2253 0.7568 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6827 3.4889 0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7143 5.8669 -0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4611 1.9233 -0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0666 5.3174 -0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3756 4.8509 -0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5040 4.7548 0.7235 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7799 4.3187 -1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6779 3.0331 -2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3204 3.1336 -0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 27 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 42 1 0 0 0 0
6 44 1 0 0 0 0
7 43 1 0 0 0 0
7 45 1 0 0 0 0
8 13 1 0 0 0 0
8 18 1 0 0 0 0
8 52 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 46 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 47 1 0 0 0 0
12 48 1 0 0 0 0
12 49 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 50 1 0 0 0 0
14 51 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
17 53 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 26 1 0 0 0 0
21 54 1 0 0 0 0
21 55 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 56 1 0 0 0 0
25 31 1 0 0 0 0
25 57 1 0 0 0 0
26 34 2 0 0 0 0
26 35 1 0 0 0 0
27 36 2 0 0 0 0
27 37 1 0 0 0 0
28 32 1 0 0 0 0
28 58 1 0 0 0 0
29 33 1 0 0 0 0
29 59 1 0 0 0 0
30 32 2 0 0 0 0
30 60 1 0 0 0 0
31 33 2 0 0 0 0
31 61 1 0 0 0 0
32 62 1 0 0 0 0
33 63 1 0 0 0 0
34 38 1 0 0 0 0
34 64 1 0 0 0 0
35 39 2 0 0 0 0
35 65 1 0 0 0 0
36 40 1 0 0 0 0
36 66 1 0 0 0 0
37 41 2 0 0 0 0
37 67 1 0 0 0 0
38 42 2 0 0 0 0
38 68 1 0 0 0 0
39 42 1 0 0 0 0
39 69 1 0 0 0 0
40 43 2 0 0 0 0
40 70 1 0 0 0 0
41 43 1 0 0 0 0
41 71 1 0 0 0 0
44 72 1 0 0 0 0
44 73 1 0 0 0 0
44 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
4. 国际命名与标识
4.1 IUPAC Name
(4-methoxyphenyl) (1S,2S)-2-[(4S)-1-[(4-methoxyphenyl)methyl]-2,5-dioxo-4-(9H-xanthen-9-ylmethyl)imidazolidin-4-yl]cyclopropane-1-carboxylate
4.2 InChl
InChI=1S/C36H32N2O7/c1-42-23-13-11-22(12-14-23)21-38-34(40)36(37-35(38)41,30-19-28(30)33(39)44-25-17-15-24(43-2)16-18-25)20-29-26-7-3-5-9-31(26)45-32-10-6-4-8-27(29)32/h3-18,28-30H,19-21H2,1-2H3,(H,37,41)/t28-,30-,36-/m0/s1
4.3 InChlKey
DYQIPAXVYUBZHZ-VKVOJFMMSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CN2C(=O)C(NC2=O)(CC3C4=CC=CC=C4OC5=CC=CC=C35)C6CC6C(=O)OC7=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)OC7=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
