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
-5.7610 -1.7051 -0.7490 Si 0 0 0 0 0 0 0 0 0 0 0 0
0.5037 -0.9084 1.7977 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1323 -1.0166 1.0322 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2432 -1.7194 -0.2010 O 0 5 0 0 0 0 0 0 0 0 0 0
5.8679 -2.5401 -1.7024 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3151 0.4312 1.1330 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6671 2.1552 0.0350 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1179 -1.7578 -0.7542 N 0 3 0 0 0 0 0 0 0 0 0 0
0.8023 0.9415 0.1841 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4620 0.1097 -0.9410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9309 1.6769 0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2867 1.8541 -0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0189 0.0106 1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8591 -0.0534 -0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1217 0.8241 0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5048 1.5218 0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2342 2.9107 -1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8378 -0.9119 -0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3684 0.8614 1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3988 -0.1522 1.8865 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0942 -0.8881 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3578 -0.0072 0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0003 -2.5211 0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4142 3.5962 -1.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2386 -1.6004 1.7067 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5870 3.1856 -0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9205 -0.3363 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7217 -2.9802 -1.7334 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4037 -0.9810 -1.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4913 0.6442 -1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9763 -0.8617 -1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7492 1.7206 2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1036 2.6896 0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6967 3.2032 -1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6031 -1.5744 -1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5763 1.5477 2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0381 0.6441 2.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9796 -0.7307 2.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3309 0.0298 1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3168 -3.2991 0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7951 -3.0253 1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4211 4.4313 -2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8728 -2.1878 2.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8963 -0.8112 2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5245 3.6972 -1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6992 -0.7304 0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4059 0.1261 -1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3746 0.4426 0.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1751 -2.5238 -2.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5203 -3.4159 -1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0632 -3.7887 -2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8118 -0.6529 -2.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6257 -1.7245 -2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9410 -0.1144 -1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 27 1 0 0 0 0
1 28 1 0 0 0 0
1 29 1 0 0 0 0
2 13 2 0 0 0 0
3 20 1 0 0 0 0
3 25 1 0 0 0 0
4 8 1 0 0 0 0
5 8 2 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
6 20 1 0 0 0 0
7 16 1 0 0 0 0
7 26 2 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 15 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
14 15 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
17 24 2 0 0 0 0
17 34 1 0 0 0 0
18 21 2 0 0 0 0
18 35 1 0 0 0 0
19 22 2 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 22 1 0 0 0 0
22 39 1 0 0 0 0
23 25 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 26 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
27 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 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
M CHG 2 4 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
5-nitro-1'-(2-trimethylsilylethoxymethyl)spiro[1,3-dihydroindene-2,3'-pyrrolo[2,3-b]pyridine]-2'-one
4.2 InChl
InChI=1S/C21H25N3O4Si/c1-29(2,3)10-9-28-14-23-19-18(5-4-8-22-19)21(20(23)25)12-15-6-7-17(24(26)27)11-16(15)13-21/h4-8,11H,9-10,12-14H2,1-3H3
4.3 InChlKey
KDGIPVFZTWMOLH-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+](=O)[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
