3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
-0.6267 0.5254 1.5419 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5503 0.9251 -1.1835 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5060 1.9446 -0.7933 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4875 1.6091 1.0761 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6211 1.3186 -1.6386 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0160 -0.1499 0.4100 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7345 -1.5372 0.3620 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4858 -0.3013 0.7794 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0280 -2.5796 -0.4977 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1675 0.6832 -0.8883 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1955 -1.3532 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1757 1.0905 0.7638 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2191 -1.4574 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4833 -2.6963 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3066 1.1024 0.0180 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9893 -0.2208 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9046 1.8625 -0.5375 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6180 -3.9698 -0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6705 1.0269 1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3550 2.1770 -0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7485 -1.9150 1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5408 -0.6576 1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0251 -2.2470 -1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2401 0.1495 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2227 -1.5030 0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2604 -1.0337 -1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7055 1.6693 1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7489 -2.3438 0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2875 -1.5077 -1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0222 -3.4076 -0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5248 -3.0948 0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9818 -0.2796 -0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1496 -0.2672 1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2593 2.8914 -0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7240 -4.3280 0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0101 -4.6969 -1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6082 -3.9658 -0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0745 2.0369 1.2141 H 1 0 0 0 0 0 0 0 0 0 0 0
3.8441 0.4781 2.0158 H 1 0 0 0 0 0 0 0 0 0 0 0
4.2472 0.5438 0.2897 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.8700 3.1238 -0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9743 2.3672 0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0002 1.9004 -1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7820 2.0445 -2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 6 1 0 0 0 0
2 10 1 0 0 0 0
2 15 1 0 0 0 0
3 10 1 0 0 0 0
3 17 1 0 0 0 0
4 15 1 0 0 0 0
5 17 1 0 0 0 0
5 44 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 21 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 22 1 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
11 14 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 17 1 0 0 0 0
12 19 1 0 0 0 0
12 27 1 0 0 0 0
13 16 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
M ISO 3 38 2 39 2 40 2
4. 国际命名与标识
4.1 IUPAC Name
(1R,4S,5R,8S,9R,10S,12R,13R)-1,5-dimethyl-9-(trideuteriomethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol
4.2 InChl
InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11+,12+,13-,14-,15-/m1/s1/i2D3
4.3 InChlKey
BJDCWCLMFKKGEE-MPBQXAAISA-N
4.4 Canonical SMILES
CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)O)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])[C@@H]1[C@@H]2CC[C@H]([C@H]3[C@]24[C@H](O[C@@H]1O)O[C@@](CC3)(OO4)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
