3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
3.1397 -0.4551 -0.5118 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2567 0.7025 1.3114 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3336 -1.7744 1.7075 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4447 -1.8855 -1.1788 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7771 0.5661 2.5907 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2136 1.0271 -0.5268 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0377 -2.1630 1.3383 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9221 -0.7589 -3.2351 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9224 4.5030 -1.2234 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8999 0.4699 1.6034 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0343 -1.2135 -0.2956 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6334 -0.8706 0.8512 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2626 -1.6220 -0.4275 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3875 -0.3513 1.5689 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2943 -0.7984 -1.2800 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4522 0.3763 0.6033 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8045 -0.7783 1.1033 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2983 -0.5370 1.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0133 0.7980 0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4333 -0.3621 -0.2339 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8185 -1.5751 -2.5036 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2880 1.3572 0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9431 1.4883 -0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9339 -0.5874 -0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5924 2.5987 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6402 2.7374 -0.8573 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6272 3.2901 -0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7401 0.0496 0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4997 -1.4313 -1.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1193 -0.1583 0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8789 -1.6393 -1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6887 -1.0027 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3296 -0.0517 0.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8147 -2.5879 -0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8632 -1.1784 2.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7701 0.1277 -1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9366 1.2994 0.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2295 -0.2044 1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1903 -1.3216 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1062 -0.6123 2.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9860 -0.9512 -1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2832 -2.4865 -2.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6453 -1.8440 -3.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7328 -2.5051 1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2298 -2.5590 -1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9647 0.8904 3.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5707 3.0502 0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3959 3.2727 -1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6115 -2.3923 2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1911 -0.5182 -2.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3032 0.7176 1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8821 -1.9344 -1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3164 -2.2983 -1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1393 4.8373 -1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3352 1.0118 2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4371 -0.6961 0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 22 1 0 0 0 0
3 12 1 0 0 0 0
3 44 1 0 0 0 0
4 13 1 0 0 0 0
4 45 1 0 0 0 0
5 14 1 0 0 0 0
5 46 1 0 0 0 0
6 20 1 0 0 0 0
6 23 1 0 0 0 0
7 17 1 0 0 0 0
7 49 1 0 0 0 0
8 21 1 0 0 0 0
8 50 1 0 0 0 0
9 27 1 0 0 0 0
9 54 1 0 0 0 0
10 30 1 0 0 0 0
10 55 1 0 0 0 0
11 32 1 0 0 0 0
11 56 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 21 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 22 1 0 0 0 0
19 23 2 0 0 0 0
20 24 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 25 2 0 0 0 0
23 26 1 0 0 0 0
24 28 2 0 0 0 0
24 29 1 0 0 0 0
25 27 1 0 0 0 0
25 47 1 0 0 0 0
26 27 2 0 0 0 0
26 48 1 0 0 0 0
28 30 1 0 0 0 0
28 51 1 0 0 0 0
29 31 2 0 0 0 0
29 52 1 0 0 0 0
30 32 2 0 0 0 0
31 32 1 0 0 0 0
31 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-5-9(23)4-14-10(15)6-13(26)20(30-14)8-1-2-11(24)12(25)3-8/h1-5,13,16-29H,6-7H2/t13-,16+,17+,18-,19+,20+,21+/m0/s1
4.3 InChlKey
ZESJTWVSXGZYTD-FBEISHDNSA-N
4.4 Canonical SMILES
C1[C@@H]([C@H](OC2=C1C(=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O
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
