3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 72 0 1 0 0 0 0 0999 V2000
-6.1541 -3.0278 -0.3542 Si 0 0 0 0 0 0 0 0 0 0 0 0
-0.8260 0.3695 2.1829 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1298 -1.0552 1.2481 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8397 -0.9579 0.0926 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7793 -1.4705 -0.7568 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7850 0.8196 0.9564 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3235 1.6154 -0.7772 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1465 0.4672 0.5120 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7373 1.6040 0.0421 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2937 0.6914 -0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0208 2.8449 0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9230 1.9439 -0.8159 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5776 1.1256 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4247 2.3315 0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4114 0.8446 1.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0965 1.4680 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9900 2.6240 -2.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8085 0.4926 -0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4994 2.9295 1.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7967 0.2145 1.7888 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8949 1.0831 0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7414 2.2937 1.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2406 2.8005 -2.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3602 2.2849 -1.9538 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4788 -3.0521 1.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1495 -1.6929 2.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5769 -4.7761 -0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6993 -1.9662 -0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8632 -2.3172 -1.5148 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5065 -0.7230 -0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3659 -2.1543 -0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6264 -3.3526 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8530 -2.2184 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1637 -2.0842 -2.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3486 0.8739 -1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1023 -0.3720 -0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3471 3.1764 1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0075 3.6847 -0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0976 3.0121 -2.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8543 -0.4306 -0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3847 3.8697 1.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6756 0.8680 1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3920 0.0855 2.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5906 2.7535 1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3418 3.3275 -3.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3499 2.4039 -2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5689 -3.6640 1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2029 -3.5618 2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7967 -1.8393 3.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0416 -1.0556 2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8963 0.9498 1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9740 -4.7845 -1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3297 -5.2106 -0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6880 -5.4133 -0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4527 -2.3407 0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1317 -1.9723 -1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4697 -0.9300 -0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1716 -2.4520 -2.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9000 -2.8174 -1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7245 -1.2468 -1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1732 -4.2802 -0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6202 -3.5098 -0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5326 -3.2554 1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3292 -3.1123 -0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3776 -1.3358 -0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0026 -2.2193 0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7982 -2.8230 -2.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4311 -1.0939 -2.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1454 -2.2976 -2.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 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 15 2 0 0 0 0
3 20 1 0 0 0 0
3 26 1 0 0 0 0
4 30 1 0 0 0 0
4 31 1 0 0 0 0
5 30 2 0 0 0 0
6 15 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 24 2 0 0 0 0
8 21 1 0 0 0 0
8 30 1 0 0 0 0
8 51 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 15 1 0 0 0 0
10 13 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 14 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 14 2 0 0 0 0
13 18 1 0 0 0 0
14 19 1 0 0 0 0
17 23 2 0 0 0 0
17 39 1 0 0 0 0
18 21 2 0 0 0 0
18 40 1 0 0 0 0
19 22 2 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
22 44 1 0 0 0 0
23 24 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
31 34 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[1,3-dihydroindene-2,3'-pyrrolo[2,3-b]pyridine]-5-yl]carbamate
4.2 InChl
InChI=1S/C26H35N3O4Si/c1-25(2,3)33-24(31)28-20-10-9-18-15-26(16-19(18)14-20)21-8-7-11-27-22(21)29(23(26)30)17-32-12-13-34(4,5)6/h7-11,14H,12-13,15-17H2,1-6H3,(H,28,31)
4.3 InChlKey
UFRJXAASIIJVBI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC1=CC2=C(CC3(C2)C4=C(N=CC=C4)N(C3=O)COCC[Si](C)(C)C)C=C1
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
