3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 63 0 0 0 0 0 0 0999 V2000
-6.3109 -1.3649 2.2662 S 0 0 0 0 0 0 0 0 0 0 0 0
3.8213 0.3241 -0.1951 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5248 1.5444 -1.0871 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8275 -1.0347 -0.0387 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6982 -0.4000 -0.4507 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3611 -1.7098 -1.2109 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2322 -0.0236 1.4838 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2495 1.2933 1.5445 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8160 1.1985 3.4000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0334 1.0546 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8679 1.7097 -0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9570 -0.3185 0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7284 0.9339 -0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0654 -1.1319 0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2121 1.7929 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8918 3.0971 -0.6988 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1726 1.2361 -0.8613 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0109 -1.7887 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2253 3.1705 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0674 3.8214 -0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9494 -2.4920 0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2114 0.6111 0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7855 1.5548 -1.8236 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6853 -2.3465 1.9841 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5117 0.6233 -0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5536 0.3047 0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1277 1.2485 -1.5996 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0766 -3.2861 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6026 -1.2685 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2778 -0.9136 -0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5478 -0.3809 0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0131 -2.5212 -0.8621 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0991 -3.3687 -1.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6805 0.0517 -0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7968 -2.9199 -1.6274 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5031 0.8956 0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1139 0.8034 2.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1363 1.3231 0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0111 3.6466 -1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6639 2.2012 -1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0297 -1.7666 -1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1393 3.7363 0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0798 4.8940 -0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5139 0.3649 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 2.0412 -2.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2301 -2.7675 2.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8464 -0.1787 1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8689 1.5005 -2.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4464 -2.8566 -0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9154 -3.3185 0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7557 -4.3140 -0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0384 -2.8588 -0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3962 -4.3502 -1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9230 -0.2367 -1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0453 -3.5429 -2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4160 1.2883 -0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9741 0.8571 3.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4474 1.8190 3.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 24 1 0 0 0 0
2 25 1 0 0 0 0
2 30 1 0 0 0 0
3 13 1 0 0 0 0
3 17 1 0 0 0 0
3 40 1 0 0 0 0
4 5 1 0 0 0 0
4 12 2 0 0 0 0
5 13 2 0 0 0 0
6 30 1 0 0 0 0
6 35 2 0 0 0 0
7 31 2 0 0 0 0
7 37 1 0 0 0 0
8 36 1 0 0 0 0
8 37 2 0 0 0 0
9 37 1 0 0 0 0
9 57 1 0 0 0 0
9 58 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 13 1 0 0 0 0
11 16 2 0 0 0 0
12 14 1 0 0 0 0
14 18 2 0 0 0 0
15 19 1 0 0 0 0
15 38 1 0 0 0 0
16 20 1 0 0 0 0
16 39 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 21 1 0 0 0 0
18 41 1 0 0 0 0
19 20 2 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
21 24 2 0 0 0 0
21 28 1 0 0 0 0
22 26 1 0 0 0 0
22 44 1 0 0 0 0
23 27 2 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
31 34 1 0 0 0 0
32 33 2 0 0 0 0
32 52 1 0 0 0 0
33 35 1 0 0 0 0
33 53 1 0 0 0 0
34 36 2 0 0 0 0
34 54 1 0 0 0 0
35 55 1 0 0 0 0
36 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[3-(2-aminopyrimidin-4-yl)pyridin-2-yl]oxyphenyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine
4.2 InChl
InChI=1S/C28H21N7OS/c1-17-15-24(37-16-17)25-20-5-2-3-6-21(20)26(35-34-25)32-18-8-10-19(11-9-18)36-27-22(7-4-13-30-27)23-12-14-31-28(29)33-23/h2-16H,1H3,(H,32,35)(H2,29,31,33)
4.3 InChlKey
IVUGFMLRJOCGAS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CSC(=C1)C2=NN=C(C3=CC=CC=C32)NC4=CC=C(C=C4)OC5=C(C=CC=N5)C6=NC(=NC=C6)N
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
