3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 66 0 1 0 0 0 0 0999 V2000
-1.8791 -1.0438 0.5147 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7120 -1.7149 0.2583 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7037 -0.3283 -1.5861 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5842 0.3267 0.1655 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8098 -3.7776 -0.4273 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7874 -3.8355 -1.4173 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4265 -0.9332 1.6070 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0828 1.8014 1.0643 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6120 1.8846 -1.6567 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0796 -2.8982 0.9894 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9004 0.3440 -1.2586 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2047 1.6585 2.4677 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6454 1.3946 0.7401 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1976 4.2431 1.5982 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8975 2.0949 -1.5015 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7109 -1.6763 -0.0077 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7588 -3.1688 0.3178 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5195 -1.0228 0.6257 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5747 -3.8443 -0.0042 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7182 -3.0853 0.6776 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0070 -0.9956 -0.3579 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1876 -0.3179 0.3447 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9123 1.1714 0.5506 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4940 1.8323 -0.7670 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3439 1.0514 -1.4174 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6886 1.0872 0.6669 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0856 -3.6616 0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5997 1.5188 -0.4957 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1081 2.2313 1.5111 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9765 1.5960 -2.7934 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9014 2.2433 -0.1275 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3153 3.2563 0.7072 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7802 2.5681 -1.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6635 -1.5303 -1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0014 -3.3088 1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4232 -1.0065 1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5601 -4.8927 0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5957 -3.1025 1.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3163 -2.0144 -0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0986 -0.4377 -0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1239 1.3016 1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1985 2.8704 -0.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4625 1.1087 -0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2679 0.4481 1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1721 -4.7031 0.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2923 -3.6063 -0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0291 2.1470 -1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8997 2.7304 2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6590 -3.5939 -1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0977 1.0677 -3.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7767 1.4302 -3.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7446 2.6643 -2.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1385 -4.4409 -1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6059 -0.8741 2.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8827 2.7471 1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3941 2.5078 -2.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6864 3.1770 0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9309 3.7651 -0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5456 2.8099 0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9788 -1.9737 0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4435 -0.2368 -0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5274 1.2473 1.9767 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3479 3.2836 -2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3983 1.9095 1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5620 4.6737 2.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 21 1 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 21 1 0 0 0 0
3 25 1 0 0 0 0
4 18 1 0 0 0 0
4 26 1 0 0 0 0
5 17 1 0 0 0 0
5 49 1 0 0 0 0
6 19 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 23 1 0 0 0 0
8 55 1 0 0 0 0
9 24 1 0 0 0 0
9 56 1 0 0 0 0
10 27 1 0 0 0 0
10 60 1 0 0 0 0
11 28 1 0 0 0 0
11 61 1 0 0 0 0
12 29 1 0 0 0 0
12 62 1 0 0 0 0
13 31 1 0 0 0 0
13 64 1 0 0 0 0
14 32 1 0 0 0 0
14 65 1 0 0 0 0
15 33 2 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 34 1 0 0 0 0
17 19 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
19 37 1 0 0 0 0
20 27 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 24 1 0 0 0 0
23 41 1 0 0 0 0
24 25 1 0 0 0 0
24 42 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 29 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 31 1 0 0 0 0
28 47 1 0 0 0 0
29 32 1 0 0 0 0
29 48 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
31 33 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
33 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanal
4.2 InChl
InChI=1S/C18H32O15/c1-5-9(24)12(27)14(29)17(30-5)33-16-13(28)11(26)8(4-21)31-18(16)32-15(7(23)3-20)10(25)6(22)2-19/h2,5-18,20-29H,3-4H2,1H3/t5-,6-,7+,8+,9+,10+,11-,12+,13-,14-,15+,16+,17-,18-/m0/s1
4.3 InChlKey
HWHQUWQCBPAQQH-BWRPKUOHSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2OC(C(CO)O)C(C(C=O)O)O)CO)O)O)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)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
