3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 84 0 0 0 0 0 0 0999 V2000
7.5262 2.8456 -0.3995 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1650 -0.7406 1.3652 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9069 1.9310 0.6808 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3207 1.3990 0.0493 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8671 -2.8078 -0.3073 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5222 -2.1492 -0.5493 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4819 -0.7789 -0.3240 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3477 -1.0341 -0.0800 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8495 2.4904 -0.1132 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5768 2.8887 -0.5390 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5971 -1.4634 0.3235 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3231 0.7572 0.3018 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2755 3.2687 -0.9619 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6851 -1.5440 -0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6277 -2.9153 -0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0947 -1.6673 -0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9186 -0.9201 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8038 -3.6624 -0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0374 -3.0386 -0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0689 1.8899 0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7372 -0.6887 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4468 -0.0823 0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6795 -3.6101 -0.8439 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4867 0.7002 0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9838 1.1327 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5958 0.6008 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6274 -1.6062 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2380 0.5124 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3157 2.4091 -0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1087 2.6726 0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3175 2.0777 1.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9351 -1.1533 0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6042 0.6556 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5175 2.0222 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6689 1.5354 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9999 -0.2736 0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8667 1.0706 0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0391 0.3431 0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7924 0.0904 1.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5133 4.6053 -1.4006 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6602 -2.3848 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2694 3.2381 -0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2175 -2.1279 1.6927 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8296 2.0815 -0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2063 -3.7731 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4607 -4.7965 -0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0369 0.1345 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7762 -4.7316 -0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9022 -3.6832 -0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3402 -1.2925 -0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2666 -0.0464 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3143 -3.5053 0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1996 -3.2048 -1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5455 -4.6836 -1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4377 -0.0458 -0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9893 3.7468 0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1170 2.7025 1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9118 3.4852 -0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9859 -2.2049 0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6847 0.9801 -0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9113 -0.6676 0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2666 -0.3955 0.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6493 -0.6408 2.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4957 0.8435 1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4989 -1.8399 0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4089 2.8308 -1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5671 5.0807 -1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1657 4.6247 -2.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9673 5.2085 -0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3292 4.3130 -1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4519 3.0964 -0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0774 2.7485 -1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2151 -2.3243 2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1090 -2.7578 0.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4991 -2.3851 2.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5982 2.7967 -0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3125 1.1265 -0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3240 2.4702 -1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2181 -3.9456 0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4452 -4.6706 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8680 -5.8022 -0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
1 35 1 0 0 0 0
1 42 1 0 0 0 0
2 36 1 0 0 0 0
2 43 1 0 0 0 0
3 37 1 0 0 0 0
3 44 1 0 0 0 0
4 26 2 0 0 0 0
5 27 2 0 0 0 0
6 41 2 0 0 0 0
7 14 1 0 0 0 0
7 26 1 0 0 0 0
7 50 1 0 0 0 0
8 16 1 0 0 0 0
8 27 1 0 0 0 0
8 51 1 0 0 0 0
9 20 1 0 0 0 0
9 34 1 0 0 0 0
9 58 1 0 0 0 0
10 29 2 0 0 0 0
10 34 1 0 0 0 0
11 22 1 0 0 0 0
11 41 1 0 0 0 0
11 65 1 0 0 0 0
12 34 2 0 0 0 0
12 38 1 0 0 0 0
13 29 1 0 0 0 0
13 40 1 0 0 0 0
13 66 1 0 0 0 0
14 15 2 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
15 23 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
17 47 1 0 0 0 0
18 19 2 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
20 28 2 0 0 0 0
20 30 1 0 0 0 0
21 27 1 0 0 0 0
21 32 2 0 0 0 0
21 33 1 0 0 0 0
22 24 2 0 0 0 0
22 28 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 31 1 0 0 0 0
24 39 1 0 0 0 0
25 26 1 0 0 0 0
25 29 1 0 0 0 0
25 38 2 0 0 0 0
28 55 1 0 0 0 0
30 31 2 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
32 36 1 0 0 0 0
32 59 1 0 0 0 0
33 35 2 0 0 0 0
33 60 1 0 0 0 0
35 37 1 0 0 0 0
36 37 2 0 0 0 0
38 61 1 0 0 0 0
39 62 1 0 0 0 0
39 63 1 0 0 0 0
39 64 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
41 45 1 0 0 0 0
42 70 1 0 0 0 0
42 71 1 0 0 0 0
42 72 1 0 0 0 0
43 73 1 0 0 0 0
43 74 1 0 0 0 0
43 75 1 0 0 0 0
44 76 1 0 0 0 0
44 77 1 0 0 0 0
44 78 1 0 0 0 0
45 46 2 0 0 0 0
45 79 1 0 0 0 0
46 80 1 0 0 0 0
46 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(methylamino)-2-[4-methyl-3-(prop-2-enoylamino)anilino]-N-[2-methyl-5-[(3,4,5-trimethoxybenzoyl)amino]phenyl]pyrimidine-5-carboxamide
4.2 InChl
InChI=1S/C33H35N7O6/c1-8-28(41)38-24-16-22(12-10-18(24)2)37-33-35-17-23(30(34-4)40-33)32(43)39-25-15-21(11-9-19(25)3)36-31(42)20-13-26(44-5)29(46-7)27(14-20)45-6/h8-17H,1H2,2-7H3,(H,36,42)(H,38,41)(H,39,43)(H2,34,35,37,40)
4.3 InChlKey
XURALSVDCFXBAX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)NC2=NC=C(C(=N2)NC)C(=O)NC3=C(C=CC(=C3)NC(=O)C4=CC(=C(C(=C4)OC)OC)OC)C)NC(=O)C=C
4.5 lsomeric SMILES
-
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
