3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
3.3330 0.6030 -0.0006 Si 0 0 0 0 0 0 0 0 0 0 0 0
2.3951 -0.7168 0.4234 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9303 -2.1013 -0.1362 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1416 -1.5546 -0.2120 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6581 1.1406 -0.0072 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1574 0.1549 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6334 -0.3580 1.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9960 1.3936 -0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3941 -0.9522 -1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0989 2.0264 1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8308 1.2172 -1.7131 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0816 -1.0464 0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3232 0.6420 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9938 2.1209 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2468 -0.3548 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1594 3.0164 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6080 0.2463 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1100 -0.0391 0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4887 2.5531 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5871 -1.7016 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7117 -2.3844 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6308 -2.7185 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9740 -1.1869 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6935 -0.6366 1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5259 0.4032 2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0750 -1.2461 1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0616 1.1360 -0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8966 2.2062 0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7261 1.7895 -1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4519 -1.2403 -1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1248 -0.6260 -2.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8175 -1.8582 -0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7064 2.8889 0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0557 2.3522 1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3855 1.7265 2.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9207 0.4176 -2.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4574 2.0557 -2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7926 1.5613 -1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7140 2.3808 1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1397 2.3553 -0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9626 4.0575 -0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2225 2.9865 -1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4025 0.9980 0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5044 2.7234 1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3171 3.1179 -0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5978 0.7597 -0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4645 -3.1674 0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9253 -3.7598 -0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
3 20 1 0 0 0 0
3 23 1 0 0 0 0
4 23 2 0 0 0 0
5 17 1 0 0 0 0
5 19 1 0 0 0 0
5 46 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 18 2 0 0 0 0
12 21 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 17 2 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 18 1 0 0 0 0
15 20 2 0 0 0 0
16 19 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 23 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 22 1 0 0 0 0
21 22 2 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4-tetrahydrochromeno[3,4-b]pyridin-5-one
4.2 InChl
InChI=1S/C18H25NO3Si/c1-18(2,3)23(4,5)22-12-8-9-15-14(11-12)13-7-6-10-19-16(13)17(20)21-15/h8-9,11,19H,6-7,10H2,1-5H3
4.3 InChlKey
UNMWMPXUIXEQJZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1)OC(=O)C3=C2CCCN3
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
