3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 63 0 1 0 0 0 0 0999 V2000
3.0271 1.9647 -0.1179 Si 0 0 0 0 0 0 0 0 0 0 0 0
1.3918 -2.1490 -0.4187 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4835 -3.4445 0.1371 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9439 0.6978 0.0910 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6303 -0.2929 -0.0550 N 0 0 1 0 0 0 0 0 0 0 0 0
0.2245 -1.4449 -0.8165 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1860 -0.3789 0.1981 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9144 -2.4378 -0.7767 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1064 -1.6768 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9467 -3.4078 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5535 0.9327 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3637 0.4163 0.9852 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8008 1.3877 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4803 -3.5834 1.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4528 -4.5168 -0.8191 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6972 0.9119 0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6784 3.3213 1.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8719 2.7141 -1.8362 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9901 0.8366 1.5563 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1420 0.2710 -0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7776 2.5654 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8020 2.1789 -0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8280 0.1038 0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0377 2.6380 -0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0636 0.5627 0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1685 1.8298 -0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3588 -1.0244 -1.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0295 -0.7330 1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1150 -2.8933 -1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4332 -2.1273 0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9421 -1.7007 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3266 1.3149 -1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2360 1.6836 0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8070 1.2978 1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4904 -0.1923 1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1536 -4.5341 1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5740 -3.5331 1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1071 -2.7861 2.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5463 -4.5150 -0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1116 -5.5002 -0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0759 -4.3784 -1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6732 3.7276 0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3898 4.1455 1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7399 2.9308 2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5666 3.5482 -1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0778 1.9661 -2.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8588 3.0951 -1.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0150 0.4732 1.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3166 -0.0042 1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8124 1.6023 2.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4797 -0.5965 -0.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0662 0.6180 -1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1691 -0.0847 -0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7164 2.9788 -1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6038 3.3832 0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8135 2.2348 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9283 2.8175 -0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7627 -0.8835 1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1192 3.6243 -0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9444 -0.0661 0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1306 2.1872 -0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 13 1 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 6 1 0 0 0 0
2 10 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
4 11 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
8 9 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
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 16 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 22 2 0 0 0 0
16 23 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 24 1 0 0 0 0
22 57 1 0 0 0 0
23 25 2 0 0 0 0
23 58 1 0 0 0 0
24 26 2 0 0 0 0
24 59 1 0 0 0 0
25 26 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3aR,4R,6aS)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy-tert-butyl-dimethylsilane
4.2 InChl
InChI=1S/C21H35NO3Si/c1-20(2,3)26(6,7)23-15-17-19-18(24-21(4,5)25-19)14-22(17)13-16-11-9-8-10-12-16/h8-12,17-19H,13-15H2,1-7H3/t17-,18+,19-/m1/s1
4.3 InChlKey
QQIXCHPHMBTTIZ-CEXWTWQISA-N
4.4 Canonical SMILES
CC1(OC2CN(C(C2O1)CO[Si](C)(C)C(C)(C)C)CC3=CC=CC=C3)C
4.5 lsomeric SMILES
CC1(O[C@H]2CN([C@@H]([C@H]2O1)CO[Si](C)(C)C(C)(C)C)CC3=CC=CC=C3)C
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
