3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 77 0 1 0 0 0 0 0999 V2000
4.8616 2.4836 -0.9855 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.4754 3.9190 1.6977 S 0 0 0 0 0 0 0 0 0 0 0 0
7.3080 0.3293 1.9554 F 0 0 0 0 0 0 0 0 0 0 0 0
5.9918 -0.5648 3.4574 F 0 0 0 0 0 0 0 0 0 0 0 0
5.1121 0.0539 1.4612 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6263 -1.8150 1.6751 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4869 3.2672 2.5183 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7378 5.0569 2.2278 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6854 -4.8039 0.2097 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7161 -0.6526 -0.2830 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0716 0.9404 -0.5334 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4958 -0.1382 -0.0785 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1386 -0.9291 0.6461 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4305 -0.7558 0.1790 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7349 -2.7575 -0.0434 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9733 0.3201 -2.7148 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3875 -2.9018 0.4331 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6144 0.8107 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0186 -1.1948 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7947 1.4193 -1.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1481 -0.5152 -0.6466 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8295 0.2161 -0.4496 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7806 -0.9601 -0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5747 -1.4244 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5405 0.8130 0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8154 -0.9552 0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7514 0.4231 0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8606 0.8366 -1.8352 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6331 -2.0913 -1.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6794 -2.0216 0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3154 2.7237 1.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9044 2.1583 0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6793 1.3784 1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3792 -1.5593 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0236 3.1136 0.8205 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5150 -3.1795 -0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5550 -3.1496 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7485 1.8564 -2.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2530 -0.5056 2.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5991 -3.4314 0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7242 2.3800 -3.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2809 4.4396 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9789 0.8541 -3.9568 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8255 1.8749 -4.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9683 -5.3613 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6975 1.1362 -0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5821 1.1914 0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1506 -1.0439 1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0942 -2.2713 -0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7204 1.1840 -2.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7559 2.5103 -0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1110 -0.8545 -0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1144 -0.8098 -1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1770 0.9441 0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8335 1.3596 -1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1634 -1.0757 -0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8321 -2.1580 -1.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8859 2.5342 0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6751 1.0964 1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3786 -1.5959 0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2788 4.1565 0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3837 -4.0518 -1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2364 -3.9869 0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3985 3.1809 -3.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0236 5.1968 0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5356 4.8654 -0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7719 3.5788 -0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2594 0.4253 -4.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7887 2.2676 -5.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6859 -5.0555 0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8762 -6.4508 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3288 -5.0919 -1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
1 38 1 0 0 0 0
2 7 2 0 0 0 0
2 8 2 0 0 0 0
2 31 1 0 0 0 0
2 42 1 0 0 0 0
3 39 1 0 0 0 0
4 39 1 0 0 0 0
5 26 1 0 0 0 0
5 39 1 0 0 0 0
6 30 1 0 0 0 0
6 39 1 0 0 0 0
9 40 1 0 0 0 0
9 45 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
10 24 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
11 55 1 0 0 0 0
12 22 1 0 0 0 0
12 25 1 0 0 0 0
12 56 1 0 0 0 0
13 27 1 0 0 0 0
13 34 1 0 0 0 0
13 60 1 0 0 0 0
14 24 1 0 0 0 0
14 34 2 0 0 0 0
15 24 2 0 0 0 0
15 40 1 0 0 0 0
16 28 1 0 0 0 0
16 43 2 0 0 0 0
17 34 1 0 0 0 0
17 40 2 0 0 0 0
18 20 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 23 1 0 0 0 0
22 28 1 0 0 0 0
22 54 1 0 0 0 0
23 26 2 0 0 0 0
23 29 1 0 0 0 0
25 27 2 0 0 0 0
25 32 1 0 0 0 0
26 30 1 0 0 0 0
27 33 1 0 0 0 0
28 38 2 0 0 0 0
29 36 2 0 0 0 0
29 57 1 0 0 0 0
30 37 2 0 0 0 0
31 33 2 0 0 0 0
31 35 1 0 0 0 0
32 35 2 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
35 61 1 0 0 0 0
36 37 1 0 0 0 0
36 62 1 0 0 0 0
37 63 1 0 0 0 0
38 41 1 0 0 0 0
41 44 2 0 0 0 0
41 64 1 0 0 0 0
42 65 1 0 0 0 0
42 66 1 0 0 0 0
42 67 1 0 0 0 0
43 44 1 0 0 0 0
43 68 1 0 0 0 0
44 69 1 0 0 0 0
45 70 1 0 0 0 0
45 71 1 0 0 0 0
45 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-N-[(S)-(3-chloropyridin-2-yl)-(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-N-(4-methoxy-6-piperazin-1-yl-1,3,5-triazin-2-yl)-4-methylsulfonylbenzene-1,2-diamine
4.2 InChl
InChI=1S/C28H27ClF2N8O5S/c1-42-27-37-25(36-26(38-27)39-13-11-32-12-14-39)35-20-15-16(45(2,40)41)8-9-19(20)34-22(23-18(29)6-4-10-33-23)17-5-3-7-21-24(17)44-28(30,31)43-21/h3-10,15,22,32,34H,11-14H2,1-2H3,(H,35,36,37,38)/t22-/m0/s1
4.3 InChlKey
QJIMSJUUARCROQ-QFIPXVFZSA-N
4.4 Canonical SMILES
COC1=NC(=NC(=N1)N2CCNCC2)NC3=C(C=CC(=C3)S(=O)(=O)C)NC(C4=C5C(=CC=C4)OC(O5)(F)F)C6=C(C=CC=N6)Cl
4.5 lsomeric SMILES
COC1=NC(=NC(=N1)N2CCNCC2)NC3=C(C=CC(=C3)S(=O)(=O)C)N[C@@H](C4=C5C(=CC=C4)OC(O5)(F)F)C6=C(C=CC=N6)Cl
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
