3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 80 0 1 0 0 0 0 0999 V2000
5.5743 2.6798 1.8465 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.1114 3.4804 0.7121 P 0 0 1 0 0 0 0 0 0 0 0 0
-0.7004 2.1069 0.7225 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8966 2.4432 1.0226 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7655 1.5965 2.9323 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8143 4.8616 1.2376 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6006 3.0056 -0.4032 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0079 -0.6485 0.6660 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.9625 1.6028 0.7401 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1692 2.2961 1.2589 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4976 3.3454 -0.9007 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3213 -1.8943 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9779 0.4010 0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3536 -0.1988 0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6282 1.6954 1.0632 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6552 1.1074 1.0799 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7482 -2.3844 0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6551 -3.0226 0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1855 -1.5218 -1.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5761 2.8225 0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2691 -2.0648 1.6233 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9749 -4.0649 -0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0397 -1.6754 -2.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5027 -3.1418 -0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2083 -2.9883 1.7074 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2896 -1.0356 -2.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2423 1.8713 -0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9442 1.8127 1.7318 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5443 -2.5026 1.9810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8476 -5.0728 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1607 -1.3427 -3.5392 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7778 -3.5796 -0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0809 -3.9963 2.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1685 -0.7029 -3.5906 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4156 2.3338 -1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2986 -3.2600 1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4006 -5.0385 1.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0565 -0.8565 -4.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5014 2.5810 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6967 2.6166 -2.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4498 4.3146 -1.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7917 2.0187 -1.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0157 0.1491 0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9196 0.6998 -0.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1414 -0.9137 0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4445 0.0444 -0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6944 1.5313 2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5973 0.9450 2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5192 3.0381 -0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3045 3.7408 1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7026 -1.5044 2.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5238 -4.1578 -1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9404 -2.0171 -1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1133 -3.4552 -1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9633 -2.2099 2.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2597 -0.8710 -1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4339 1.7227 -1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9472 -2.2602 2.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0867 -5.8914 -0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1165 -1.4539 -4.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3606 -4.1796 -0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5062 -3.9737 3.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0261 -0.3176 -4.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8919 2.4554 1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2897 -3.6045 1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0765 -5.8258 1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1518 -0.5939 -5.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9524 3.6719 -2.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8331 2.3962 -3.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5338 2.0057 -2.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1512 5.3312 -1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4774 4.2789 -2.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4587 4.1396 -1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0199 1.3044 -1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7584 1.6454 -1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7956 2.0297 -2.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 4 1 0 0 0 0
2 6 2 0 0 0 0
2 11 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 20 1 0 0 0 0
5 28 2 0 0 0 0
7 39 2 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 16 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 28 1 0 0 0 0
10 39 1 0 0 0 0
10 64 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
13 15 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 16 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 20 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
17 21 2 0 0 0 0
17 24 1 0 0 0 0
18 22 2 0 0 0 0
18 25 1 0 0 0 0
19 23 2 0 0 0 0
19 26 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 29 1 0 0 0 0
21 51 1 0 0 0 0
22 30 1 0 0 0 0
22 52 1 0 0 0 0
23 31 1 0 0 0 0
23 53 1 0 0 0 0
24 32 2 0 0 0 0
24 54 1 0 0 0 0
25 33 2 0 0 0 0
25 55 1 0 0 0 0
26 34 2 0 0 0 0
26 56 1 0 0 0 0
27 35 2 0 0 0 0
27 57 1 0 0 0 0
29 36 2 0 0 0 0
29 58 1 0 0 0 0
30 37 2 0 0 0 0
30 59 1 0 0 0 0
31 38 2 0 0 0 0
31 60 1 0 0 0 0
32 36 1 0 0 0 0
32 61 1 0 0 0 0
33 37 1 0 0 0 0
33 62 1 0 0 0 0
34 38 1 0 0 0 0
34 63 1 0 0 0 0
35 39 1 0 0 0 0
35 40 1 0 0 0 0
36 65 1 0 0 0 0
37 66 1 0 0 0 0
38 67 1 0 0 0 0
40 68 1 0 0 0 0
40 69 1 0 0 0 0
40 70 1 0 0 0 0
41 71 1 0 0 0 0
41 72 1 0 0 0 0
41 73 1 0 0 0 0
42 74 1 0 0 0 0
42 75 1 0 0 0 0
42 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(2R,6S)-6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione
4.2 InChl
InChI=1S/C31H34ClN4O5P/c1-23-19-36(30(38)33-29(23)37)28-21-35(20-27(41-28)22-40-42(32,39)34(2)3)31(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-19,27-28H,20-22H2,1-3H3,(H,33,37,38)/t27-,28+,42?/m0/s1
4.3 InChlKey
DIRYYUMNQFXZQD-ZFXAPSKHSA-N
4.4 Canonical SMILES
CC1=CN(C(=O)NC1=O)C2CN(CC(O2)COP(=O)(N(C)C)Cl)C(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5
4.5 lsomeric SMILES
CC1=CN(C(=O)NC1=O)[C@H]2CN(C[C@H](O2)COP(=O)(N(C)C)Cl)C(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5
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
