3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 83 0 1 0 0 0 0 0999 V2000
-5.9946 -1.7070 1.7415 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.9211 -4.2813 0.7867 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3802 6.2892 1.8576 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6016 2.9412 -1.1698 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9713 0.7937 -0.4303 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3101 3.3721 0.6979 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6774 -3.4970 0.2401 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2504 -1.7639 0.3282 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7738 -3.9569 1.1789 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8486 -0.0241 0.4266 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7132 1.0880 -2.2440 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6879 -0.0737 -1.3633 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6726 -0.9901 -0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7202 -0.8290 -2.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9100 1.5060 0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1203 1.7467 -1.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0613 -2.0129 0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1605 2.4191 1.4216 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3706 2.6588 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5902 -1.5558 -1.5975 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2174 -3.0785 -0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8237 -2.6081 -0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5944 4.2410 1.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2659 -1.1720 -1.8746 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7278 -3.2483 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4208 -2.8535 -0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1897 -1.8148 -1.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0822 5.4838 0.9199 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0612 -3.9401 2.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9629 -3.0512 0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4901 -1.3697 0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9975 -3.4955 1.5108 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4151 -2.1995 1.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0986 1.1614 0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4867 2.2115 -0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9519 1.2808 1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7281 3.3811 -0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1931 2.4504 1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6800 2.1185 -1.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5813 3.5006 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8144 0.8791 -3.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3115 0.5504 -2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4610 -0.4271 -0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2296 -1.5517 -1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2822 -1.5684 -2.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3189 -0.1470 -3.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6305 2.0957 -0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4715 0.8226 1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3536 1.2668 -1.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7230 2.3642 -1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4900 -1.5150 1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8959 -2.5239 0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5625 1.8112 2.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9022 2.9626 2.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7767 3.3571 -0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6730 2.0519 0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1974 -3.9647 0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7055 -3.4188 -1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7788 3.7183 2.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2692 4.5821 2.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0566 -0.3831 -2.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8070 -1.5034 -1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3868 5.2508 0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9114 6.0718 0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4717 -4.4276 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0721 7.0793 1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2986 -4.8514 2.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1254 -3.5292 2.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8722 -3.2209 2.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6460 -4.2312 1.9767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8122 0.0683 0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6357 0.4851 1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0181 4.2075 -1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3106 2.5469 1.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9943 4.4132 0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9339 0.4378 -2.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4912 0.1451 -2.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4154 0.4895 -4.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3511 1.8137 -3.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 25 1 0 0 0 0
2 29 1 0 0 0 0
3 28 1 0 0 0 0
3 66 1 0 0 0 0
4 39 2 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
6 23 1 0 0 0 0
7 26 1 0 0 0 0
7 30 1 0 0 0 0
7 65 1 0 0 0 0
8 30 1 0 0 0 0
8 31 2 0 0 0 0
9 30 2 0 0 0 0
9 32 1 0 0 0 0
10 31 1 0 0 0 0
10 34 1 0 0 0 0
10 71 1 0 0 0 0
11 39 1 0 0 0 0
11 41 1 0 0 0 0
11 76 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 42 1 0 0 0 0
13 17 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 20 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 18 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 19 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 21 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 22 2 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 25 1 0 0 0 0
23 28 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 27 2 0 0 0 0
24 61 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
31 33 1 0 0 0 0
32 33 2 0 0 0 0
32 70 1 0 0 0 0
34 35 1 0 0 0 0
34 36 2 0 0 0 0
35 37 2 0 0 0 0
35 39 1 0 0 0 0
36 38 1 0 0 0 0
36 72 1 0 0 0 0
37 40 1 0 0 0 0
37 73 1 0 0 0 0
38 40 2 0 0 0 0
38 74 1 0 0 0 0
40 75 1 0 0 0 0
41 77 1 0 0 0 0
41 78 1 0 0 0 0
41 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[5-chloro-2-[[(6S)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide
4.2 InChl
InChI=1S/C30H38ClN7O3/c1-32-29(40)23-7-3-4-9-25(23)34-28-24(31)19-33-30(36-28)35-26-11-10-20-18-21(6-5-8-22(20)27(26)41-2)38-14-12-37(13-15-38)16-17-39/h3-4,7,9-11,19,21,39H,5-6,8,12-18H2,1-2H3,(H,32,40)(H2,33,34,35,36)/t21-/m0/s1
4.3 InChlKey
BCSHRERPHLTPEE-NRFANRHFSA-N
4.4 Canonical SMILES
CNC(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=C(C4=C(CC(CCC4)N5CCN(CC5)CCO)C=C3)OC
4.5 lsomeric SMILES
CNC(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=C(C4=C(C[C@H](CCC4)N5CCN(CC5)CCO)C=C3)OC
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
