3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 55 0 1 0 0 0 0 0999 V2000
2.4322 -3.1545 -1.3081 I 0 0 0 0 0 0 0 0 0 0 0 0
0.5355 -0.5558 -1.2733 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3476 0.1341 -0.0504 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1521 -2.4375 0.4074 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4020 2.2742 0.0470 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9666 0.8649 0.5749 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4087 1.4316 1.8599 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1277 -2.3527 -0.7869 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2605 3.3851 -1.9736 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9439 -0.0707 0.1252 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5846 -1.4448 -0.4441 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1826 1.0308 -0.6096 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0635 -1.6271 -0.5353 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3147 0.7283 -0.6864 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3167 -2.9240 -1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3168 0.6453 0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9520 0.9091 0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4374 -2.7988 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4167 3.3772 -0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1622 1.4341 -0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8479 -0.3679 1.3915 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4127 1.0357 0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8992 -3.8430 1.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6557 4.6064 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0699 0.1966 0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5387 1.2096 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2244 -0.5922 1.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5414 -0.0438 0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9799 -1.0500 -0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6987 -0.0615 1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9970 -1.5290 -1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5941 1.0600 -1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3525 -1.6569 0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7467 1.4660 -1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0604 -2.9136 -2.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1306 -3.7857 -0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7706 2.2399 -0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1961 -0.9827 2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5438 1.5106 -0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8921 1.6606 1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8812 0.0485 0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2620 -4.7276 1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9267 -4.1317 0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8783 -3.4391 2.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6220 4.5310 0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6710 5.4835 -0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8490 4.7269 0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1871 1.8324 -0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6256 -1.3854 2.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0772 0.9016 0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8492 -0.4023 1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4958 -2.0209 -0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0632 -1.1991 -0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7259 -0.7000 -1.4190 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
2 14 1 0 0 0 0
3 10 1 0 0 0 0
3 17 1 0 0 0 0
4 11 1 0 0 0 0
4 18 1 0 0 0 0
5 12 1 0 0 0 0
5 19 1 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
7 17 2 0 0 0 0
8 18 2 0 0 0 0
9 19 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 22 1 0 0 0 0
18 23 1 0 0 0 0
19 24 1 0 0 0 0
20 26 1 0 0 0 0
20 37 1 0 0 0 0
21 27 2 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
28 29 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-(4-ethylphenoxy)-2-(iodomethyl)oxan-3-yl] acetate
4.2 InChl
InChI=1S/C20H25IO8/c1-5-14-6-8-15(9-7-14)28-20-19(27-13(4)24)18(26-12(3)23)17(25-11(2)22)16(10-21)29-20/h6-9,16-20H,5,10H2,1-4H3/t16-,17-,18+,19-,20+/m1/s1
4.3 InChlKey
KRZYBMJVFWZNJJ-OBKDMQGPSA-N
4.4 Canonical SMILES
CCC1=CC=C(C=C1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CI)OC(=O)C)OC(=O)C)OC(=O)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
