3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 1 0 0 0 0 0999 V2000
3.4112 2.5947 -2.0091 I 0 0 0 0 0 0 0 0 0 0 0 0
1.6527 -2.1656 -1.1476 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5585 -0.4702 -0.8472 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0770 -4.8074 0.2883 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5062 -2.5604 0.5869 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2310 1.8131 -0.6142 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1532 2.4491 4.6577 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4200 -2.4190 -0.1502 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7749 -1.4280 -0.4943 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8466 -0.3762 -0.0228 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5267 -2.5397 -0.3303 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0731 -3.4593 0.7528 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4946 -2.9765 0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8670 -2.5374 -0.4802 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0892 -1.2644 0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5248 0.4802 -0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0702 1.0154 0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8520 -0.3072 -0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5474 1.5592 -1.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0678 -1.5354 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3541 -0.2347 -1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5549 0.4304 2.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0194 -1.4651 -1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1743 2.0821 1.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8838 0.1411 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4960 2.5809 -1.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6188 1.5127 -2.5606 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1038 0.8716 -1.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4818 0.8405 -0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1437 0.9121 3.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2184 -2.1746 -1.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2369 2.5638 2.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0829 -0.5686 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5164 3.5559 -2.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6391 2.4878 -3.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2477 1.9788 3.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2502 -1.7264 -0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5880 3.5094 -3.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0702 3.5422 4.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4330 -1.9049 0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1865 -3.0483 -0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5013 -3.4342 1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5151 -2.1267 1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1728 -3.7459 1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3200 -3.3679 -1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8900 -1.6136 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6831 -0.7206 0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1512 -5.0667 0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3550 -0.1898 -1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2020 -0.4389 2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2532 -1.8310 -1.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2382 2.5482 0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8194 1.0683 1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2199 2.6512 -0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1416 0.7421 -2.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7818 -0.4318 0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5135 0.4444 4.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3457 -3.0723 -1.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9378 3.3913 2.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8475 -0.1581 1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2525 4.3537 -2.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0842 2.4529 -4.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6029 4.2693 -4.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0250 3.2671 4.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6315 4.4364 4.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2796 3.7869 5.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1095 -1.9077 1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7759 -0.9170 0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2916 -2.5807 0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 11 1 0 0 0 0
2 14 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 12 1 0 0 0 0
4 48 1 0 0 0 0
5 20 2 0 0 0 0
6 29 2 0 0 0 0
7 36 1 0 0 0 0
7 39 1 0 0 0 0
8 37 1 0 0 0 0
8 40 1 0 0 0 0
9 14 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 20 1 0 0 0 0
10 29 1 0 0 0 0
10 56 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 41 1 0 0 0 0
12 13 1 0 0 0 0
12 42 1 0 0 0 0
13 14 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 22 2 0 0 0 0
17 24 1 0 0 0 0
18 23 2 0 0 0 0
18 25 1 0 0 0 0
19 26 2 0 0 0 0
19 27 1 0 0 0 0
21 28 2 0 0 0 0
21 49 1 0 0 0 0
22 30 1 0 0 0 0
22 50 1 0 0 0 0
23 31 1 0 0 0 0
23 51 1 0 0 0 0
24 32 2 0 0 0 0
24 52 1 0 0 0 0
25 33 2 0 0 0 0
25 53 1 0 0 0 0
26 34 1 0 0 0 0
26 54 1 0 0 0 0
27 35 2 0 0 0 0
27 55 1 0 0 0 0
28 29 1 0 0 0 0
30 36 2 0 0 0 0
30 57 1 0 0 0 0
31 37 2 0 0 0 0
31 58 1 0 0 0 0
32 36 1 0 0 0 0
32 59 1 0 0 0 0
33 37 1 0 0 0 0
33 60 1 0 0 0 0
34 38 2 0 0 0 0
34 61 1 0 0 0 0
35 38 1 0 0 0 0
35 62 1 0 0 0 0
38 63 1 0 0 0 0
39 64 1 0 0 0 0
39 65 1 0 0 0 0
39 66 1 0 0 0 0
40 67 1 0 0 0 0
40 68 1 0 0 0 0
40 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
4.2 InChl
InChI=1S/C30H29IN2O7/c1-37-22-12-8-20(9-13-22)30(19-6-4-3-5-7-19,21-10-14-23(38-2)15-11-21)39-18-26-25(34)16-27(40-26)33-17-24(31)28(35)32-29(33)36/h3-15,17,25-27,34H,16,18H2,1-2H3,(H,32,35,36)/t25-,26+,27+/m0/s1
4.3 InChlKey
RLDUYGSOCGOJTP-OYUWMTPXSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OCC4C(CC(O4)N5C=C(C(=O)NC5=O)I)O
4.5 lsomeric SMILES
COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OC[C@@H]4[C@H](C[C@@H](O4)N5C=C(C(=O)NC5=O)I)O
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
