3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 65 0 1 0 0 0 0 0999 V2000
2.1050 0.8728 -0.1586 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6055 0.9717 0.9075 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2109 -0.5786 0.1069 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7962 -0.5150 -1.0728 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9095 -0.9176 -0.9399 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3920 -1.0214 -2.0243 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2922 -2.6371 0.2554 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8174 1.3019 1.8311 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8989 3.0459 -0.1477 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9016 1.2586 2.0023 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8100 2.7425 -0.5650 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4996 -0.3380 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6044 0.5922 -0.2542 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4427 3.5146 -1.3202 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1508 3.4675 0.9400 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7163 -3.2176 1.4713 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9992 -3.1538 0.9564 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0076 -3.3598 -0.7850 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6978 -2.9522 -1.2941 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9465 0.6938 -0.9733 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6123 -0.8003 -1.0367 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1116 -1.2761 0.3327 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0227 -0.3974 0.8726 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2263 1.4757 -0.3712 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3790 -0.4066 0.9093 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2994 0.8206 -0.9344 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8006 1.0658 0.8601 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3818 1.7209 -0.3278 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9140 1.1727 1.0021 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5029 -1.2996 0.3722 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3267 1.4057 -0.5400 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3352 -0.2899 0.8257 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2085 -1.0915 0.1643 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4066 0.4233 -1.0078 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1348 2.9095 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0577 -2.7226 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6526 -2.4804 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1068 1.0831 -1.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4741 -1.4061 -1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9457 -1.2208 1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1883 -0.7137 1.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1014 1.4547 -1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1973 -0.7075 1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1122 1.2045 -1.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9763 1.7418 1.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2183 1.7690 -1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7554 1.7911 1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3819 -1.2805 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4912 1.3455 -1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5910 -0.7355 1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3366 -1.1726 0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6530 0.6401 -2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0343 -0.7231 -2.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4666 -3.1510 -0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4433 1.0923 2.7039 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6253 3.5763 0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2758 0.9078 2.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0826 3.3234 -0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1983 0.1657 0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3402 0.2929 -0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6834 4.4572 -1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4202 -4.1512 1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2933 -4.0687 0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 26 1 0 0 0 0
2 23 1 0 0 0 0
2 24 1 0 0 0 0
3 23 1 0 0 0 0
3 25 1 0 0 0 0
4 26 1 0 0 0 0
4 33 1 0 0 0 0
5 30 1 0 0 0 0
5 34 1 0 0 0 0
6 21 1 0 0 0 0
6 53 1 0 0 0 0
7 22 1 0 0 0 0
7 54 1 0 0 0 0
8 27 1 0 0 0 0
8 55 1 0 0 0 0
9 28 1 0 0 0 0
9 56 1 0 0 0 0
10 29 1 0 0 0 0
10 57 1 0 0 0 0
11 31 1 0 0 0 0
11 58 1 0 0 0 0
12 32 1 0 0 0 0
12 59 1 0 0 0 0
13 34 1 0 0 0 0
13 60 1 0 0 0 0
14 35 1 0 0 0 0
14 61 1 0 0 0 0
15 35 2 0 0 0 0
16 36 1 0 0 0 0
16 62 1 0 0 0 0
17 37 1 0 0 0 0
17 63 1 0 0 0 0
18 36 2 0 0 0 0
19 37 2 0 0 0 0
20 21 1 0 0 0 0
20 24 1 0 0 0 0
20 38 1 0 0 0 0
21 22 1 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
24 35 1 0 0 0 0
24 42 1 0 0 0 0
25 27 1 0 0 0 0
25 30 1 0 0 0 0
25 43 1 0 0 0 0
26 28 1 0 0 0 0
26 44 1 0 0 0 0
27 31 1 0 0 0 0
27 45 1 0 0 0 0
28 29 1 0 0 0 0
28 46 1 0 0 0 0
29 32 1 0 0 0 0
29 47 1 0 0 0 0
30 36 1 0 0 0 0
30 48 1 0 0 0 0
31 34 1 0 0 0 0
31 49 1 0 0 0 0
32 33 1 0 0 0 0
32 50 1 0 0 0 0
33 37 1 0 0 0 0
33 51 1 0 0 0 0
34 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S,5S,6R)-6-[(2R,3S,4R,5S,6R)-2-carboxy-6-[(2R,3S,4R,5S,6R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
4.2 InChl
InChI=1S/C18H26O19/c19-1-2(20)10(13(26)27)36-17(6(1)24)35-9-4(22)7(25)18(37-12(9)15(30)31)34-8-3(21)5(23)16(32)33-11(8)14(28)29/h1-12,16-25,32H,(H,26,27)(H,28,29)(H,30,31)/t1-,2-,3+,4+,5-,6-,7-,8-,9-,10+,11+,12+,16+,17+,18+/m0/s1
4.3 InChlKey
LCLHHZYHLXDRQG-KNQRCHRCSA-N
4.4 Canonical SMILES
C1(C(C(OC(C1O)OC2C(C(C(OC2C(=O)O)OC3C(C(C(OC3C(=O)O)O)O)O)O)O)C(=O)O)O)O
4.5 lsomeric SMILES
[C@@H]1([C@@H]([C@@H](O[C@H]([C@H]1O)O[C@H]2[C@@H]([C@@H]([C@@H](O[C@H]2C(=O)O)O[C@H]3[C@@H]([C@@H]([C@@H](O[C@H]3C(=O)O)O)O)O)O)O)C(=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
