3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
95 99 0 1 0 0 0 0 0999 V2000
3.3830 -0.1940 -0.6838 Si 0 0 0 0 0 0 0 0 0 0 0 0
-3.4486 -0.1793 -0.5543 Si 0 0 0 0 0 0 0 0 0 0 0 0
1.9887 0.7186 -0.6425 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5704 1.2276 -0.3423 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6541 2.2185 1.6266 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1481 4.1135 0.2115 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2206 5.0670 -1.6773 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6562 0.4612 -1.8674 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4333 -0.7923 -2.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9082 1.8442 0.2255 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8313 2.8073 -0.2809 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5807 2.4336 0.2048 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0111 -0.3612 1.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8955 -1.9631 -1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1649 1.2164 -0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5873 2.0034 -1.9235 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4048 -0.0992 -3.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0720 0.0434 -1.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8160 -1.4399 0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2059 0.1369 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9938 -1.1602 -2.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9663 0.3018 -3.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3263 -2.0456 -2.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6058 1.3744 1.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4263 1.6059 2.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0014 0.5001 1.5529 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5774 -2.2590 -1.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4864 -1.3465 1.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8529 -2.9770 -1.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3968 -2.6976 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8011 1.3813 -0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7654 -1.1171 2.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9122 -0.8737 0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4668 0.3761 2.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2170 -3.5688 -1.7749 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9518 -1.4704 3.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4924 -4.2867 -1.3957 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9270 -3.6324 1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1025 1.6148 0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2955 -2.0519 2.9673 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2135 -0.6401 1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7831 5.1548 -0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9420 -0.6092 3.6984 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1745 -4.5827 -1.7436 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8763 -3.3094 2.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8087 0.6041 0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1746 6.4523 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.3938 0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8583 2.8076 -1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2481 3.2858 0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9474 1.3048 -1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7166 0.2935 -0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6095 2.3602 -2.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7979 2.4731 -0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3331 2.3923 -2.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3912 0.1231 -3.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5520 -1.1838 -3.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1015 0.3467 -4.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7776 0.1835 -2.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1525 -1.0083 -1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4797 0.6572 -0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3936 -0.2687 -2.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4329 -1.7587 -2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0098 -1.7249 -3.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3755 1.2242 -3.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0104 0.5611 -3.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9261 -0.0407 -4.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0717 -2.8875 -1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3793 -1.8077 -2.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2917 -2.4227 -3.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3712 0.9959 2.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2250 1.3705 3.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3839 1.3291 0.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8131 -1.4885 -1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6976 -2.0226 1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8853 -2.7870 -0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3924 -3.0227 -0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2739 2.1859 -0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0803 -0.1423 2.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4967 -1.8642 0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2245 1.0582 3.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1911 -3.8008 -2.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5384 -2.2328 3.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2371 -5.0769 -1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5965 -4.6108 0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5665 2.5832 0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2540 -1.7999 4.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7658 -1.4284 1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3001 -0.7018 4.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8935 -5.6026 -1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5089 -4.0368 3.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8225 0.7856 1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6606 6.5625 1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8808 7.2809 -0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2583 6.4850 0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 4 1 0 0 0 0
2 9 1 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 10 1 0 0 0 0
4 15 1 0 0 0 0
5 12 1 0 0 0 0
5 25 1 0 0 0 0
6 11 1 0 0 0 0
6 42 1 0 0 0 0
7 42 2 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 24 1 0 0 0 0
10 48 1 0 0 0 0
11 12 1 0 0 0 0
11 49 1 0 0 0 0
12 15 1 0 0 0 0
12 50 1 0 0 0 0
13 26 2 0 0 0 0
13 28 1 0 0 0 0
14 27 2 0 0 0 0
14 29 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
16 53 1 0 0 0 0
16 54 1 0 0 0 0
16 55 1 0 0 0 0
17 56 1 0 0 0 0
17 57 1 0 0 0 0
17 58 1 0 0 0 0
18 59 1 0 0 0 0
18 60 1 0 0 0 0
18 61 1 0 0 0 0
19 30 2 0 0 0 0
19 32 1 0 0 0 0
20 31 2 0 0 0 0
20 33 1 0 0 0 0
21 62 1 0 0 0 0
21 63 1 0 0 0 0
21 64 1 0 0 0 0
22 65 1 0 0 0 0
22 66 1 0 0 0 0
22 67 1 0 0 0 0
23 68 1 0 0 0 0
23 69 1 0 0 0 0
23 70 1 0 0 0 0
24 25 2 0 0 0 0
24 71 1 0 0 0 0
25 72 1 0 0 0 0
26 34 1 0 0 0 0
26 73 1 0 0 0 0
27 35 1 0 0 0 0
27 74 1 0 0 0 0
28 36 2 0 0 0 0
28 75 1 0 0 0 0
29 37 2 0 0 0 0
29 76 1 0 0 0 0
30 38 1 0 0 0 0
30 77 1 0 0 0 0
31 39 1 0 0 0 0
31 78 1 0 0 0 0
32 40 2 0 0 0 0
32 79 1 0 0 0 0
33 41 2 0 0 0 0
33 80 1 0 0 0 0
34 43 2 0 0 0 0
34 81 1 0 0 0 0
35 44 2 0 0 0 0
35 82 1 0 0 0 0
36 43 1 0 0 0 0
36 83 1 0 0 0 0
37 44 1 0 0 0 0
37 84 1 0 0 0 0
38 45 2 0 0 0 0
38 85 1 0 0 0 0
39 46 2 0 0 0 0
39 86 1 0 0 0 0
40 45 1 0 0 0 0
40 87 1 0 0 0 0
41 46 1 0 0 0 0
41 88 1 0 0 0 0
42 47 1 0 0 0 0
43 89 1 0 0 0 0
44 90 1 0 0 0 0
45 91 1 0 0 0 0
46 92 1 0 0 0 0
47 93 1 0 0 0 0
47 94 1 0 0 0 0
47 95 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-3-yl] acetate
4.2 InChl
InChI=1S/C40H48O5Si2/c1-31(41)44-38-36(45-47(40(5,6)7,34-24-16-10-17-25-34)35-26-18-11-19-27-35)28-29-42-37(38)30-43-46(39(2,3)4,32-20-12-8-13-21-32)33-22-14-9-15-23-33/h8-29,36-38H,30H2,1-7H3/t36-,37-,38+/m1/s1
4.3 InChlKey
ZMHSQCDYRJMLIO-IZNNDHRXSA-N
4.4 Canonical SMILES
CC(=O)OC1C(C=COC1CO[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C)O[Si](C4=CC=CC=C4)(C5=CC=CC=C5)C(C)(C)C
4.5 lsomeric SMILES
CC(=O)O[C@H]1[C@@H](C=CO[C@@H]1CO[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C)O[Si](C4=CC=CC=C4)(C5=CC=CC=C5)C(C)(C)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
