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
-6.1544 3.0271 0.3545 Si 0 0 0 0 0 0 0 0 0 0 0 0
-0.8247 -0.3660 -2.1805 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1292 1.0556 -1.2481 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8398 0.9576 -0.0929 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7796 1.4699 0.7575 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7847 -0.8195 -0.9570 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3241 -1.6167 0.7752 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1463 -0.4672 -0.5126 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7374 -1.6035 -0.0414 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2941 -0.6920 0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0205 -2.8444 -0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9234 -1.9440 0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5779 -1.1256 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4246 -2.3311 -0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4107 -0.8431 -1.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0968 -1.4689 0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9908 -2.6235 2.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8086 -0.4928 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4989 -2.9288 -1.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7959 -0.2136 -1.7895 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8947 -1.0830 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7409 -2.2931 -1.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2417 -2.8000 2.6037 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3612 -2.2855 1.9523 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4781 3.0527 -1.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1483 1.6941 -2.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5776 4.7750 0.8875 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8645 2.3155 1.5154 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6997 1.9655 0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5066 0.7228 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3661 2.1537 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6266 3.3523 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8532 2.2177 0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1646 2.0827 2.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3493 -0.8762 1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1027 0.3716 0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3477 -3.1752 -1.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0077 -3.6845 0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0985 -3.0107 2.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8547 0.4299 0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3840 -3.8686 -1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3906 -0.0839 -2.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6749 -0.8671 -1.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5899 -2.7527 -1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3432 -3.3264 3.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3511 -2.4048 2.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5681 3.6646 -1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2017 3.5629 -2.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7948 1.8413 -3.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0405 1.0568 -2.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8960 -0.9495 -1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9754 4.7826 1.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3300 5.2099 0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6887 5.4123 0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1736 2.4494 2.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9012 2.8158 1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7257 1.2453 1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4527 2.3407 -0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1329 1.9708 1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4700 0.9295 0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5325 3.2558 -1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6205 3.5093 0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1735 4.2797 0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3296 3.1114 0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3779 1.3349 0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0025 2.2192 -0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7992 2.8212 2.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4320 1.0922 2.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1464 2.2960 2.3417 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-[(2S)-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)/t26-/m0/s1
4.3 InChlKey
UFRJXAASIIJVBI-SANMLTNESA-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
CC(C)(C)OC(=O)NC1=CC2=C(C[C@]3(C2)C4=C(N=CC=C4)N(C3=O)COCC[Si](C)(C)C)C=C1
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
