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
3.2626 1.3711 -0.2428 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7887 1.1414 -2.4081 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6398 1.6867 -2.5319 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2529 2.4369 1.9766 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9886 -4.5416 1.4180 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0570 2.1603 0.5658 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7110 2.0346 0.5650 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4510 0.6225 0.7537 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7753 2.0888 -0.2772 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8095 0.0345 -1.2322 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4585 1.2939 -1.7507 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9543 0.2481 -2.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5463 0.0931 -0.5906 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2427 -1.2511 -0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4438 1.1526 -1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9042 1.4748 -1.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2365 -2.3959 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1794 1.7994 0.9341 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2345 -2.4682 1.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8417 -3.7043 -0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6184 3.2403 -0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1796 -3.5153 1.8457 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1954 -4.6823 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0799 -1.4802 1.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0735 -3.9536 -2.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0632 2.9535 -0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6346 1.5381 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2234 -3.5636 3.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7907 -5.8777 -0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4890 -1.5328 2.8750 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6601 -5.1508 -2.6431 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0578 -2.5723 3.6960 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0218 -6.1107 -1.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6545 3.4574 0.9189 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8142 2.1831 -1.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1545 2.8104 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4846 0.4326 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9967 3.1912 1.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1563 1.9169 -0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5243 2.9773 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8544 0.5996 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7476 2.4209 0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3743 1.8718 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5977 2.7067 1.7681 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5220 0.8617 0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5210 -0.6730 -0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9000 2.2230 -1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1325 0.5032 -3.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6845 -0.3721 -3.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7544 -1.3715 -1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0399 -1.2976 0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0453 0.2897 1.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6441 -2.3354 -1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5113 3.5436 -1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2626 4.0736 0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5874 -0.7205 0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8009 -3.2131 -2.9789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1026 -4.3757 3.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0701 -6.6338 0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1677 -0.7801 3.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8372 -5.3325 -3.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3804 -2.6160 4.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4808 -7.0412 -2.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0799 4.0571 1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3726 1.7899 -2.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4971 3.6750 0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0837 -0.5605 -0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3923 3.6128 2.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7367 1.3176 -1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9234 3.9708 0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4569 -0.3015 0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6480 2.4013 1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5836 3.8018 1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1030 2.2960 2.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5557 1.1758 0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4960 0.3958 -0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2601 0.1576 1.3127 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-[(4R)-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-MPCNFJCNSA-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
