3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 60 0 0 0 0 0 0 0999 V2000
-3.3189 0.2648 0.3536 Si 0 0 0 0 0 0 0 0 0 0 0 0
-0.8338 2.1552 0.9092 Si 0 0 0 0 0 0 0 0 0 0 0 0
-1.5615 -1.9045 -1.1463 Si 0 0 0 0 0 0 0 0 0 0 0 0
1.5643 1.9060 -1.1425 Si 0 0 0 0 0 0 0 0 0 0 0 0
0.8318 -2.1543 0.9108 Si 0 0 0 0 0 0 0 0 0 0 0 0
3.3195 -0.2681 0.3529 Si 0 0 0 0 0 0 0 0 0 0 0 0
-2.0840 1.0678 1.1473 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7606 -1.2105 -0.2072 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0809 1.6613 -0.4043 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0782 -1.6635 -0.4068 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7637 1.2088 -0.2062 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0836 -1.0684 1.1481 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7418 -0.0282 1.5549 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9945 1.2965 -1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2254 2.2360 2.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5240 3.8793 0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5531 -1.1446 -2.8668 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9030 -3.7444 -1.3515 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5564 1.1529 -2.8660 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9051 3.7470 -1.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5191 -3.8810 0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2313 -2.2274 2.4629 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7448 0.0201 1.5524 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9900 -1.3010 -1.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4057 -0.6310 2.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1235 0.9235 1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5605 -0.5565 1.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7954 0.7590 -1.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3995 2.2427 -0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2087 1.5211 -1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3762 2.5563 3.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6499 1.2544 2.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0472 2.9467 2.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1186 3.8991 -0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1634 4.1888 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7136 4.6071 0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3668 -0.0685 -2.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7714 -1.5985 -3.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5163 -1.3019 -3.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9501 -4.2386 -0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8574 -3.9018 -1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1133 -4.2185 -1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3705 0.0766 -2.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7744 1.6088 -3.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5196 1.3125 -3.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1153 4.2231 -1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9519 4.2372 -0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8595 3.9068 -1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1552 -4.1890 1.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7074 -4.6073 0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1167 -3.9054 -0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6531 -1.2438 2.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0550 -2.9357 2.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3675 -2.5472 3.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5642 0.5466 1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4117 0.6232 2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1247 -0.9327 1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3932 -2.2484 -0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2023 -1.5231 -1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7914 -0.7653 -1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 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 7 1 0 0 0 0
2 9 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,2,4,4,6,6,8,8,10,10,12,12-dodecamethyl-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexasilacyclododecane
4.2 InChl
InChI=1S/C12H36O6Si6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h1-12H3
4.3 InChlKey
IUMSDRXLFWAGNT-UHFFFAOYSA-N
4.4 Canonical SMILES
C[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 紫檀 |
Burmacoast Padauk |
Pterocarpus indicus |
7. 相关靶点
8. 相关疾病
