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
2.8768 1.0439 0.7317 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1342 -0.2003 -0.5569 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8840 0.1905 1.5946 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6512 -0.9496 1.5994 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2589 4.8004 0.3609 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7174 1.3952 0.6605 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6818 4.1312 -1.0665 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2261 0.9437 -2.1521 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4949 2.4430 0.5783 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3822 -0.6685 2.2851 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3218 0.3090 -0.2871 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3549 -0.4185 -3.1839 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5846 3.4792 -0.0736 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8561 0.3715 0.1598 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1058 3.3311 -0.0373 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2264 0.8766 -1.1386 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9075 2.4604 0.8434 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7873 0.0496 1.2044 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5144 1.8706 -0.2435 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1035 -0.0571 -1.5966 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4562 1.0526 0.6116 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6730 -0.8131 0.6122 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0204 1.6792 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3825 0.4875 -2.8257 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7115 -1.1154 1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5561 -1.6905 1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8202 -1.8819 0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7241 -3.0259 0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6565 -3.2203 0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3844 -3.7923 0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8416 -4.0396 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1393 -3.9893 -1.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1039 -5.0527 -2.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2163 3.3916 -1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4904 -0.5018 -0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4874 3.7007 0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8381 1.8920 -0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0280 2.7545 1.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3692 0.9741 1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2249 1.5196 -1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4977 -1.0513 -1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1681 0.7013 -0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0748 -1.8046 0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5773 2.2613 -0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3639 1.9598 0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9158 1.4565 -2.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0592 0.5958 -3.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2892 4.8752 0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1807 1.0373 1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3858 5.0465 -0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9350 1.5228 -1.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6243 2.1745 -0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0255 -0.0786 2.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8176 -1.4534 0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7034 -3.4954 0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8326 -0.1966 0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7620 -0.5084 -2.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2438 -4.8347 0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6949 -5.0761 0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7287 -3.6900 0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4147 -3.0252 -1.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8424 -6.0383 -1.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3371 -4.9478 -3.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 21 1 0 0 0 0
2 20 1 0 0 0 0
2 22 1 0 0 0 0
3 21 1 0 0 0 0
3 25 1 0 0 0 0
4 22 1 0 0 0 0
4 26 1 0 0 0 0
5 13 1 0 0 0 0
5 48 1 0 0 0 0
6 14 1 0 0 0 0
6 49 1 0 0 0 0
7 15 1 0 0 0 0
7 50 1 0 0 0 0
8 16 1 0 0 0 0
8 51 1 0 0 0 0
9 17 1 0 0 0 0
9 52 1 0 0 0 0
10 18 1 0 0 0 0
10 53 1 0 0 0 0
11 23 1 0 0 0 0
11 56 1 0 0 0 0
12 24 1 0 0 0 0
12 57 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
14 35 1 0 0 0 0
15 19 1 0 0 0 0
15 36 1 0 0 0 0
16 20 1 0 0 0 0
16 37 1 0 0 0 0
17 21 1 0 0 0 0
17 38 1 0 0 0 0
18 22 1 0 0 0 0
18 39 1 0 0 0 0
19 23 1 0 0 0 0
19 40 1 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
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
27 29 2 0 0 0 0
27 54 1 0 0 0 0
28 30 2 0 0 0 0
28 55 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
30 58 1 0 0 0 0
31 32 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
32 33 2 0 0 0 0
32 61 1 0 0 0 0
33 62 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,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-prop-2-enyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
4.2 InChl
InChI=1S/C21H30O12/c1-2-3-9-4-5-10(30-20-18(28)16(26)14(24)12(7-22)32-20)11(6-9)31-21-19(29)17(27)15(25)13(8-23)33-21/h2,4-6,12-29H,1,3,7-8H2/t12-,13-,14-,15-,16+,17+,18-,19-,20-,21-/m1/s1
4.3 InChlKey
SFQLDKSMEHBZRN-LWZURRPWSA-N
4.4 Canonical SMILES
C=CCC1=CC(=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)OC3C(C(C(C(O3)CO)O)O)O
4.5 lsomeric SMILES
C=CCC1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)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
