3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 84 0 1 0 0 0 0 0999 V2000
3.9919 -1.1902 -1.0402 Si 0 0 0 0 0 0 0 0 0 0 0 0
4.8042 1.6315 0.0962 Si 0 0 0 0 0 0 0 0 0 0 0 0
4.3579 0.4472 -1.0050 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9547 -1.5383 0.2336 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9602 1.3850 1.5243 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5503 0.2434 2.1719 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3278 -2.6202 0.2314 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1344 -2.8544 2.4973 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9103 1.1096 -1.2357 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4726 -0.8131 1.6340 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7725 -1.5782 1.5736 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3724 -0.2172 0.6157 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8212 -0.7336 0.4594 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5615 -2.2119 -0.8792 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1834 -1.6330 -2.6777 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9161 0.0817 1.7489 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4595 3.3383 -0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6536 1.5244 0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5394 1.4662 1.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6446 -1.5962 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1056 -1.0145 1.9866 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3102 -3.6086 -0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3341 -2.3358 -2.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1956 -0.5656 -3.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4922 -3.0024 -2.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1973 3.3834 -1.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3810 4.4274 0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5063 2.0677 -0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0640 2.2086 1.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8744 0.3588 0.9926 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4526 -1.8071 1.9313 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1361 0.6045 0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0774 -0.4715 0.9819 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7084 0.5633 -0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1645 0.6985 -0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6205 0.9423 -2.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0758 0.5811 0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9877 1.0690 -2.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4430 0.7078 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8989 0.9517 -1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5109 -0.1108 -0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2080 -1.6856 -0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9730 -1.6747 -3.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4656 -0.4711 2.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2881 3.5973 -1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8881 0.4594 0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0934 1.9781 0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2864 2.0834 2.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0233 -1.6411 2.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7103 -4.2388 -0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8013 -3.5567 0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2625 -4.1263 -0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8060 -2.9573 -2.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5233 -1.3561 -2.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3086 -2.8060 -2.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3028 -0.5080 -2.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6532 0.4282 -3.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8550 -0.8035 -4.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6994 -3.0527 -1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1988 -3.8128 -2.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0338 -3.2135 -3.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1237 4.3569 -1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2759 3.2556 -0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2182 2.6235 -2.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5681 4.2441 1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3107 4.5158 1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1967 5.4050 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4313 3.1563 -0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2254 1.6193 -1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5635 1.8337 -0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9606 3.2960 1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4778 1.8462 2.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1172 1.9972 1.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1157 1.1086 0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3957 1.5814 0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0798 -0.8252 1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9269 1.0324 -2.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7593 0.4188 1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3430 1.2581 -3.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1526 0.6229 0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9632 1.0516 -1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
4 13 1 0 0 0 0
5 19 1 0 0 0 0
6 16 1 0 0 0 0
6 21 1 0 0 0 0
7 20 2 0 0 0 0
8 31 2 0 0 0 0
9 34 2 0 0 0 0
10 21 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 31 1 0 0 0 0
11 33 2 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 76 1 0 0 0 0
13 16 1 0 0 0 0
13 20 1 0 0 0 0
13 41 1 0 0 0 0
14 22 1 0 0 0 0
14 23 1 0 0 0 0
14 42 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
15 43 1 0 0 0 0
16 19 1 0 0 0 0
16 44 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
17 45 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
30 32 2 0 0 0 0
30 74 1 0 0 0 0
32 33 1 0 0 0 0
32 75 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
36 77 1 0 0 0 0
37 39 2 0 0 0 0
37 78 1 0 0 0 0
38 40 2 0 0 0 0
38 79 1 0 0 0 0
39 40 1 0 0 0 0
39 80 1 0 0 0 0
40 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[1-[(6aR,8R,9aR)-9-oxo-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-oxopyrimidin-4-yl]benzamide
4.2 InChl
InChI=1S/C28H41N3O7Si2/c1-17(2)39(18(3)4)35-16-22-25(37-40(38-39,19(5)6)20(7)8)24(32)27(36-22)31-15-14-23(30-28(31)34)29-26(33)21-12-10-9-11-13-21/h9-15,17-20,22,25,27H,16H2,1-8H3,(H,29,30,33,34)/t22-,25-,27-/m1/s1
4.3 InChlKey
PFHWTBRJUMYWNJ-AVPJRLCVSA-N
4.4 Canonical SMILES
CC(C)[Si]1(OCC2C(C(=O)C(O2)N3C=CC(=NC3=O)NC(=O)C4=CC=CC=C4)O[Si](O1)(C(C)C)C(C)C)C(C)C
4.5 lsomeric SMILES
CC(C)[Si]1(OC[C@@H]2[C@H](C(=O)[C@@H](O2)N3C=CC(=NC3=O)NC(=O)C4=CC=CC=C4)O[Si](O1)(C(C)C)C(C)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
