3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
91 92 0 1 0 0 0 0 0999 V2000
-3.7352 0.7838 1.2802 S 0 0 0 0 0 0 0 0 0 0 0 0
0.5953 -3.2677 -0.0182 Si 0 0 0 0 0 0 0 0 0 0 0 0
5.8032 -0.4898 -0.0597 Si 0 0 0 0 0 0 0 0 0 0 0 0
0.0527 2.2661 -1.2512 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5350 1.4694 1.6691 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9759 -1.8214 -0.7709 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1460 -0.2525 0.0222 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1442 1.8062 2.2317 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0154 -0.3927 1.7443 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3391 5.3354 -1.6859 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4946 2.1305 0.5604 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4441 1.0405 0.7264 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1631 0.9520 -0.6717 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7650 3.0838 -0.3943 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6112 0.4988 -0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8034 1.5626 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8179 -0.8828 -0.1019 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6347 3.9954 -1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9571 -4.0333 -0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2672 -1.3426 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7385 1.1013 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0026 -4.5071 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2809 -2.9621 1.8142 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7540 -4.3064 -2.2614 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1573 -3.0764 -0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2792 -5.3682 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8640 5.1491 -1.8327 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1903 0.1996 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0798 1.2974 3.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2776 -1.0614 -1.7913 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3650 -1.8063 1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3859 1.6165 1.7166 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3634 2.1873 -0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2613 0.8520 0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2098 -1.0780 -0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3160 1.0180 0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3551 -1.5373 -0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4613 0.5589 -0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4809 -0.7187 -0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7086 2.6824 1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8162 0.0591 1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4533 0.3006 -1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0670 3.6889 0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9143 0.4749 -1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2496 1.2559 -0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4485 2.3571 -0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6408 0.8332 -0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5742 -0.7976 0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0835 3.4517 -2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4283 4.4427 -0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4699 -2.1405 0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4416 -1.7385 -1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3375 -4.5848 -1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.2196 0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6908 -5.5005 0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4953 -2.2061 1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0391 -3.8808 2.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1921 -2.6203 2.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6576 -4.7443 -2.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0676 -5.0091 -2.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5353 -3.3859 -2.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0569 -3.5022 -1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9776 -2.1020 -1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3827 -2.9046 0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1938 -5.8092 -0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4511 -5.2408 1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4856 -6.1122 -0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4664 5.8489 -2.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8896 1.5949 3.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1534 0.2461 3.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7879 1.9220 3.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8035 -2.0210 -2.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3592 -1.1942 -1.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9529 -0.3366 -2.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4438 -1.9721 1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8676 -2.7580 0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1210 -1.5155 2.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9132 2.5540 1.9309 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3126 1.8168 1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6700 0.9020 2.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8837 3.1275 -0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2879 2.4031 -0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6401 1.8991 -1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5805 0.5087 -0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8113 1.7784 0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5969 0.1134 0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3507 -1.7300 -0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3192 2.0188 0.7902 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3706 -2.5326 -1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3375 1.1967 -0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3726 -1.0761 -1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
1 9 2 0 0 0 0
1 16 1 0 0 0 0
1 28 1 0 0 0 0
2 6 1 0 0 0 0
2 19 1 0 0 0 0
2 22 1 0 0 0 0
2 23 1 0 0 0 0
3 7 1 0 0 0 0
3 21 1 0 0 0 0
3 30 1 0 0 0 0
3 31 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 12 1 0 0 0 0
5 29 1 0 0 0 0
6 17 1 0 0 0 0
7 20 1 0 0 0 0
10 27 2 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 40 1 0 0 0 0
12 13 1 0 0 0 0
12 41 1 0 0 0 0
13 15 1 0 0 0 0
13 42 1 0 0 0 0
14 18 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 20 1 0 0 0 0
17 48 1 0 0 0 0
18 27 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 24 1 0 0 0 0
19 25 1 0 0 0 0
19 26 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 0 0 0 0
28 35 2 0 0 0 0
28 36 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
33 81 1 0 0 0 0
33 82 1 0 0 0 0
33 83 1 0 0 0 0
34 84 1 0 0 0 0
34 85 1 0 0 0 0
34 86 1 0 0 0 0
35 37 1 0 0 0 0
35 87 1 0 0 0 0
36 38 2 0 0 0 0
36 88 1 0 0 0 0
37 39 2 0 0 0 0
37 89 1 0 0 0 0
38 39 1 0 0 0 0
38 90 1 0 0 0 0
39 91 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-(benzenesulfonylmethyl)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]acetaldehyde
4.2 InChl
InChI=1S/C29H52O7SSi2/c1-28(2,3)38(8,9)34-20-22(36-39(10,11)29(4,5)6)19-26-27(33-7)24(25(35-26)17-18-30)21-37(31,32)23-15-13-12-14-16-23/h12-16,18,22,24-27H,17,19-21H2,1-11H3
4.3 InChlKey
LHMXTZSRSFQTQK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)[Si](C)(C)OCC(CC1C(C(C(O1)CC=O)CS(=O)(=O)C2=CC=CC=C2)OC)O[Si](C)(C)C(C)(C)C
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
