3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 46 0 0 0 0 0 0 0999 V2000
-1.5647 -5.0952 0.2472 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6546 -0.0438 -0.0806 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8297 -0.7551 -0.8827 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8678 -2.3794 0.0529 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9031 -0.7681 0.0928 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4644 1.6324 0.0160 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3988 1.5798 -0.1964 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0020 -3.4122 -0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7521 -2.8421 1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4169 -1.0555 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8342 -4.6382 -0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4901 -4.0998 0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2989 0.0027 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8521 1.3152 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0093 2.1285 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2573 0.5396 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0946 1.2499 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6738 0.8006 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2849 3.5034 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6202 3.8954 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5795 -0.1145 -0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1487 1.9705 0.7338 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6047 2.9164 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9502 0.1385 -0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5191 2.2234 0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4199 1.3075 0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4955 -3.0433 -1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7689 -3.6850 0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1381 -3.0657 2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4861 -2.0840 1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5320 -4.4225 -1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1790 -5.4512 -1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0599 -4.5142 1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1986 -3.8817 -0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4905 4.2423 -0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8847 4.9468 -0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2396 -1.0290 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4744 2.7001 1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6509 3.2063 -0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8853 3.1323 1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4852 1.5162 0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7340 -0.4201 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 17 1 0 0 0 0
3 24 1 0 0 0 0
3 42 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 10 2 0 0 0 0
5 16 1 0 0 0 0
6 14 1 0 0 0 0
6 16 2 0 0 0 0
7 17 1 0 0 0 0
7 23 2 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 18 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 20 2 0 0 0 0
19 35 1 0 0 0 0
20 23 1 0 0 0 0
20 36 1 0 0 0 0
21 24 1 0 0 0 0
21 37 1 0 0 0 0
22 25 2 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenol
4.2 InChl
InChI=1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2
4.3 InChlKey
TUVCWJQQGGETHL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1C2=NC(=NC3=C2OC4=C3C=CC=N4)C5=CC(=CC=C5)O
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
