3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 1 0 0 0 0 0999 V2000
5.1800 0.4900 1.0861 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4742 0.0537 0.5397 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7386 0.3555 -0.0151 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5917 -3.1248 -0.8763 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4453 -2.4300 -0.9672 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9798 1.8931 -0.3865 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2759 1.0839 -0.6408 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3796 1.6911 0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8589 2.9101 1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4327 2.8286 0.5595 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8480 1.4255 -1.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3360 -0.4615 0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0734 0.5780 -0.7306 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5538 -0.9410 0.9995 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7190 1.2803 -0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1721 -0.3163 1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9969 -0.1335 0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8179 -1.7476 0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1441 -1.1286 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3809 0.6148 -0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1521 1.5474 -1.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1027 -1.5186 2.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6500 -2.4012 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9814 -2.7491 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7853 -1.2161 -0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5250 -0.4673 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1944 -0.1695 -0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6577 2.0530 -0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5165 3.6034 0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0459 2.8207 2.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6792 2.7280 1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1380 3.4633 -0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7214 0.7653 -1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1394 2.3502 -1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0651 0.9555 -1.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0089 -0.2486 -1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4977 -1.7434 0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8047 2.1602 0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3949 1.6172 -1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2125 0.4307 2.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4698 -1.0980 1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6119 0.8549 0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8617 -1.9817 0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2859 2.3609 -0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1171 1.0347 -1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9075 1.9788 -2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2243 -0.7369 3.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4449 -2.2965 2.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0951 -1.9515 2.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3539 -3.7484 -0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8820 -1.4833 -0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5850 -4.0965 -1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3076 3.0695 -0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
3 20 1 0 0 0 0
4 5 1 0 0 0 0
4 23 1 0 0 0 0
4 52 1 0 0 0 0
5 25 2 0 0 0 0
6 20 2 0 0 0 0
6 28 1 0 0 0 0
7 27 1 0 0 0 0
7 28 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
13 21 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 22 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
18 24 2 0 0 0 0
18 43 1 0 0 0 0
19 23 2 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
24 50 1 0 0 0 0
25 27 1 0 0 0 0
26 27 2 0 0 0 0
26 51 1 0 0 0 0
28 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,6S)-2,6-dimethyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholine
4.2 InChl
InChI=1S/C21H25N5O2/c1-13-10-26(11-14(2)27-13)19-9-18(22-12-23-19)20-16-8-15(28-21(3)6-7-21)4-5-17(16)24-25-20/h4-5,8-9,12-14H,6-7,10-11H2,1-3H3,(H,24,25)/t13-,14+
4.3 InChlKey
ATUUNJCZCOMUKD-OKILXGFUSA-N
4.4 Canonical SMILES
CC1CN(CC(O1)C)C2=NC=NC(=C2)C3=NNC4=C3C=C(C=C4)OC5(CC5)C
4.5 lsomeric SMILES
C[C@@H]1CN(C[C@@H](O1)C)C2=NC=NC(=C2)C3=NNC4=C3C=C(C=C4)OC5(CC5)C
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
