3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
-0.0800 1.0107 0.3515 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7978 2.0662 -0.9824 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7930 -0.5059 1.8744 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2173 -1.0493 -0.6980 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5499 -0.6472 -0.3799 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2815 2.5095 1.3083 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7472 1.9238 -0.1943 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2011 -0.9282 -0.3224 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7681 -3.3525 -0.8157 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3165 0.7448 0.3720 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6937 1.1537 -1.0688 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4721 -0.2073 0.7416 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8046 -0.9638 -0.5545 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1929 -0.1515 -1.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9534 0.0493 0.5599 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6078 1.8272 -1.8962 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1196 -1.1202 1.8706 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3719 0.4322 0.5343 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8769 -1.1826 2.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4149 1.5219 0.2864 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8330 0.9512 0.3144 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9426 -0.3013 -0.5554 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8182 -1.2878 -0.2312 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8373 -2.4929 -1.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3550 1.6224 1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3387 0.3849 1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4080 -1.9858 -0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9144 0.0335 -2.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3487 -0.7144 -2.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8491 -0.7637 -0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7618 1.1626 -2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2402 2.7283 -1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0103 2.1548 -2.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9081 -1.7079 2.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4661 0.0734 1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6016 1.5798 -0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2212 2.0208 -0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6081 -1.7753 3.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3979 -1.5031 -1.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1494 0.7327 1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9072 -0.0036 -1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9053 -1.6570 0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6890 -2.1826 -2.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7710 -3.0563 -1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8834 3.2412 1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7366 2.6836 0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3566 -1.5609 -1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7944 -4.1080 -1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 11 1 0 0 0 0
2 36 1 0 0 0 0
3 15 1 0 0 0 0
3 19 1 0 0 0 0
4 13 1 0 0 0 0
4 39 1 0 0 0 0
5 18 1 0 0 0 0
5 23 1 0 0 0 0
6 20 1 0 0 0 0
6 45 1 0 0 0 0
7 21 1 0 0 0 0
7 46 1 0 0 0 0
8 22 1 0 0 0 0
8 47 1 0 0 0 0
9 24 1 0 0 0 0
9 48 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 25 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 26 1 0 0 0 0
13 14 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
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 19 2 0 0 0 0
17 34 1 0 0 0 0
18 20 1 0 0 0 0
18 35 1 0 0 0 0
19 38 1 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7S,7aS)-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C15H24O9/c1-15(21)4-7(17)6-2-3-22-13(9(6)15)24-14-12(20)11(19)10(18)8(5-16)23-14/h2-3,6-14,16-21H,4-5H2,1H3/t6-,7+,8+,9+,10+,11-,12+,13-,14-,15-/m0/s1
4.3 InChlKey
VELYAQRXBJLJAK-XKKWFBPMSA-N
4.4 Canonical SMILES
CC1(CC(C2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O
4.5 lsomeric SMILES
C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)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
