3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 52 0 1 0 0 0 0 0999 V2000
3.3268 -2.9113 -1.2898 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.4241 3.6676 0.7598 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.2634 -0.8312 0.5700 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2765 1.1861 0.7387 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3980 1.0621 -1.0638 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9227 1.4827 -0.8545 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2830 2.5958 0.4199 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5391 -1.1556 0.0196 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2691 1.3113 -0.2706 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0947 -0.0708 -0.9158 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2727 0.8683 -0.2030 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7943 -0.5838 -0.3539 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0139 1.9485 0.3539 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2265 1.9442 -0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5143 -2.5280 -0.6521 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9127 -1.5721 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0507 -3.6148 0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3773 -1.3970 1.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0777 -5.0110 -0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 1.2933 0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3276 1.9582 -0.6235 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6429 -1.1055 1.7267 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5017 1.1425 1.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4422 2.0572 -1.6206 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6517 -0.9391 0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5085 -0.7976 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2125 -1.2148 0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6156 1.9912 -1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4527 0.0337 -1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0766 -0.3415 -1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5533 1.0349 0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5025 -0.7679 -1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7971 1.5045 1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0564 1.8588 -1.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7355 2.9156 -0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8849 -2.5327 -1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7153 -1.4632 -0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5699 -2.6013 -0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0493 -3.4236 0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7029 -3.6262 1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6549 -1.5362 2.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5258 -5.0383 -1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0938 -5.3748 -0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6006 -5.7206 0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9183 -1.0003 2.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3168 1.9323 2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3732 0.1570 1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5324 1.2308 1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3784 2.2678 -1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5635 1.1156 -2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2236 2.8604 -2.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2687 -0.6730 -0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 13 1 0 0 0 0
3 8 1 0 0 0 0
3 12 1 0 0 0 0
4 9 1 0 0 0 0
4 20 1 0 0 0 0
5 11 1 0 0 0 0
5 21 1 0 0 0 0
6 20 2 0 0 0 0
7 21 2 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
12 16 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 22 2 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 23 1 0 0 0 0
21 24 1 0 0 0 0
22 25 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 26 3 0 0 0 0
26 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,5S,6S,8R)-6-acetyloxy-8-[(1S)-1-bromopropyl]-5-chloro-2-[(Z)-pent-2-en-4-ynyl]oxocan-3-yl] acetate
4.2 InChl
InChI=1S/C19H26BrClO5/c1-5-7-8-9-16-19(25-13(4)23)10-15(21)18(24-12(3)22)11-17(26-16)14(20)6-2/h1,7-8,14-19H,6,9-11H2,2-4H3/b8-7-/t14-,15-,16-,17+,18-,19+/m0/s1
4.3 InChlKey
IZUAHIQVPWUNPB-OYNKFBMBSA-N
4.4 Canonical SMILES
CC[C@@H]([C@H]1C[C@@H]([C@H](C[C@H]([C@@H](O1)C/C=C\C#C)OC(=O)C)Cl)OC(=O)C)Br
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
