3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-5.4579 -1.2302 -0.8170 Si 0 0 0 0 0 0 0 0 0 0 0 0
0.9396 -1.3918 1.5095 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7139 -1.0523 0.9137 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7609 0.1918 1.1292 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9745 2.1740 0.3520 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3445 -2.3735 -1.4005 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3621 0.6368 0.1600 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8973 -0.0804 -1.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5832 1.1472 0.9603 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3515 1.7070 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5252 -0.3484 1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2887 -0.4446 -0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6728 0.2428 0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8724 1.4083 0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4766 2.8720 -0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1613 -1.3118 -1.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9373 0.0771 1.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8697 -0.3921 1.8447 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4344 -1.4923 -0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8199 -0.8024 0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6394 3.6962 -0.9952 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7291 -2.3224 0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8481 -1.6232 1.5521 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8241 3.3084 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0742 -0.4865 -1.8419 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4576 0.1458 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5729 -2.2552 -1.9235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9457 0.5819 -1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3140 -0.9721 -1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4443 1.0506 2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8411 2.1840 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4146 3.1430 -1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8561 -1.8347 -2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2403 0.6159 1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4135 0.3935 2.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4807 -1.1211 2.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8141 -0.9429 0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1382 -3.0996 0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5495 -2.8271 1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5883 4.6198 -1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5123 -2.3589 2.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4112 -0.8407 2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7130 3.9269 -0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4814 0.0135 -2.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3803 -1.2622 -2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5123 0.2552 -1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2479 -0.2663 0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9250 0.7714 -0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8195 0.7844 0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0099 -1.6355 -2.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3886 -2.6989 -1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0089 -3.0644 -2.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0698 -2.8786 -2.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2652 -2.5125 -1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 25 1 0 0 0 0
1 26 1 0 0 0 0
1 27 1 0 0 0 0
2 11 2 0 0 0 0
3 18 1 0 0 0 0
3 23 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
4 18 1 0 0 0 0
5 14 1 0 0 0 0
5 24 2 0 0 0 0
6 19 1 0 0 0 0
6 53 1 0 0 0 0
6 54 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 13 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
15 21 2 0 0 0 0
15 32 1 0 0 0 0
16 19 2 0 0 0 0
16 33 1 0 0 0 0
17 20 2 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
20 37 1 0 0 0 0
21 24 1 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-amino-1'-(2-trimethylsilylethoxymethyl)spiro[1,3-dihydroindene-2,3'-pyrrolo[2,3-b]pyridine]-2'-one
4.2 InChl
InChI=1S/C21H27N3O2Si/c1-27(2,3)10-9-26-14-24-19-18(5-4-8-23-19)21(20(24)25)12-15-6-7-17(22)11-16(15)13-21/h4-8,11H,9-10,12-14,22H2,1-3H3
4.3 InChlKey
AINGFPVNDGLOCX-UHFFFAOYSA-N
4.4 Canonical SMILES
C[Si](C)(C)CCOCN1C2=C(C=CC=N2)C3(C1=O)CC4=C(C3)C=C(C=C4)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
