3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
-0.6585 -0.1054 0.5052 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2927 -1.3244 0.1177 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1502 1.6328 -0.6383 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9240 1.6564 -0.3030 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8707 2.2531 0.8093 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8521 -0.4116 0.1695 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3304 -2.3820 0.5618 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7431 1.6944 1.0225 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9340 0.9971 0.6243 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4389 0.9551 0.9498 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6917 -0.0310 0.0467 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4985 -0.4262 0.6044 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5574 -0.3945 -0.5691 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6611 -1.3410 -0.3001 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7576 -1.1667 -0.0448 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0085 0.9325 -1.1673 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5015 -0.3411 0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1408 -2.7881 -0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6805 0.7778 -2.5277 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7998 1.0673 0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4771 2.1189 -0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0462 -3.3733 -0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4256 1.5930 1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3045 0.6483 1.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7260 0.3312 -0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4737 -0.8231 1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0360 -0.9906 -1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7232 -1.0153 -1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4535 -1.3929 -0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1484 1.5994 -1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9387 -0.2882 1.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4500 -0.8401 1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5041 -3.4278 -0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1738 -2.8882 -0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0722 -3.1765 0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6303 0.2389 -2.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0304 0.2550 -3.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9206 1.7633 -2.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3672 2.8545 1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3695 0.0581 0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1022 1.4100 -1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9352 2.3859 0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4414 3.0288 -1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8265 -4.3071 0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1663 -3.1140 -1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9087 -3.5480 -1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 11 1 0 0 0 0
2 14 1 0 0 0 0
3 9 1 0 0 0 0
3 21 1 0 0 0 0
4 16 1 0 0 0 0
4 20 1 0 0 0 0
5 10 1 0 0 0 0
5 39 1 0 0 0 0
6 12 1 0 0 0 0
6 40 1 0 0 0 0
7 15 1 0 0 0 0
7 22 1 0 0 0 0
8 20 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 27 1 0 0 0 0
14 18 1 0 0 0 0
14 28 1 0 0 0 0
15 17 1 0 0 0 0
15 29 1 0 0 0 0
16 19 1 0 0 0 0
16 30 1 0 0 0 0
17 20 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-one
4.2 InChl
InChI=1S/C14H24O8/c1-6-10(16)13(19-4)11(17)14(21-6)22-12-7(2)20-9(15)5-8(12)18-3/h6-8,10-14,16-17H,5H2,1-4H3/t6-,7-,8+,10-,11-,12-,13-,14+/m1/s1
4.3 InChlKey
KDFQTPWOAMJVSY-LYCNJRBKSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2C(OC(=O)CC2OC)C)O)OC)O
4.5 lsomeric SMILES
C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC(=O)C[C@@H]2OC)C)O)OC)O
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
