3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 0 0 0 0 0 0999 V2000
6.5708 -2.0511 0.0289 I 0 0 0 0 0 0 0 0 0 0 0 0
-5.8633 3.9074 0.1931 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4523 2.4849 -0.0568 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1690 -1.6272 0.0023 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3310 0.4091 -0.0262 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0929 2.4644 -0.0480 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0682 0.3647 -0.0175 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2508 2.3893 -0.0406 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4061 1.7045 -0.0284 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7351 1.7734 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4697 3.8120 0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8380 2.6948 -0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6398 4.6246 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2542 1.7633 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1426 -0.2160 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4349 -2.3611 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0688 -2.4076 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0153 1.7063 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9962 -2.6710 1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6177 -2.7645 -1.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9896 -2.6972 -1.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6111 -2.7375 1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2034 -3.3696 1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7981 -3.5074 -1.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1968 -3.3958 -1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7917 -3.4805 1.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8038 -3.7321 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3852 -3.8654 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4540 2.4624 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8182 1.9058 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9924 0.5315 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9011 2.7699 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2847 0.0069 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1935 2.2453 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3853 0.8638 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7082 0.8852 -0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9571 1.4523 0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5738 3.6838 1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5496 4.3757 0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8121 2.2083 -0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7045 2.9284 -1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4990 4.8700 -1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7271 5.5670 0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5344 -2.3875 2.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1665 -2.4847 -2.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5228 -2.4342 -2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1548 -2.4367 2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2241 3.4022 -0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6765 -3.6304 2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2611 -3.8059 -2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6649 -3.6770 -2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2496 -3.7579 2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7442 -4.2756 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3045 -4.4435 0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3730 3.5658 -0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1384 -0.1412 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7648 3.8475 -0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0504 2.9126 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4009 0.4762 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 14 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 14 2 0 0 0 0
5 15 1 0 0 0 0
6 14 1 0 0 0 0
6 18 2 0 0 0 0
7 15 2 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 18 1 0 0 0 0
8 48 1 0 0 0 0
9 29 2 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
16 19 2 0 0 0 0
16 21 1 0 0 0 0
17 20 2 0 0 0 0
17 22 1 0 0 0 0
19 23 1 0 0 0 0
19 44 1 0 0 0 0
20 24 1 0 0 0 0
20 45 1 0 0 0 0
21 25 2 0 0 0 0
21 46 1 0 0 0 0
22 26 2 0 0 0 0
22 47 1 0 0 0 0
23 27 2 0 0 0 0
23 49 1 0 0 0 0
24 28 2 0 0 0 0
24 50 1 0 0 0 0
25 27 1 0 0 0 0
25 51 1 0 0 0 0
26 28 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
29 30 1 0 0 0 0
29 55 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 56 1 0 0 0 0
32 34 2 0 0 0 0
32 57 1 0 0 0 0
33 35 2 0 0 0 0
34 35 1 0 0 0 0
34 58 1 0 0 0 0
35 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-N-[(E)-(3-iodophenyl)methylideneamino]-6-morpholin-4-yl-4-N,4-N-diphenyl-1,3,5-triazine-2,4-diamine
4.2 InChl
InChI=1S/C26H24IN7O/c27-21-9-7-8-20(18-21)19-28-32-24-29-25(33-14-16-35-17-15-33)31-26(30-24)34(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-13,18-19H,14-17H2,(H,29,30,31,32)/b28-19+
4.3 InChlKey
JMEJTSRAQUFNOP-TURZUDJPSA-N
4.4 Canonical SMILES
C1COCCN1C2=NC(=NC(=N2)NN=CC3=CC(=CC=C3)I)N(C4=CC=CC=C4)C5=CC=CC=C5
4.5 lsomeric SMILES
C1COCCN1C2=NC(=NC(=N2)N/N=C/C3=CC(=CC=C3)I)N(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
