3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
3.5468 -0.3973 -0.6628 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1863 1.0973 0.5029 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9923 -0.9147 2.5958 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9083 -1.7059 -0.0292 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2472 1.4519 2.4096 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1019 -1.3594 -3.1772 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0315 1.2425 -0.3445 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8534 2.5289 0.2255 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0419 -3.4620 0.5712 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5590 -0.2948 1.3841 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5626 -1.3552 0.2828 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1610 0.2910 1.5835 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8710 -0.8313 -0.9780 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5329 0.6973 0.2505 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7585 -1.9105 -2.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6809 1.9019 -0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2726 2.2835 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8467 2.0148 -0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2396 2.4113 -0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7623 1.2369 -2.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3253 1.4457 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0412 0.1527 0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3843 0.1368 0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3705 -1.0462 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0565 -1.0777 0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0427 -2.2609 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3856 -2.2766 0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2877 0.4953 1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0634 -2.2629 0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5165 -0.4237 2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4226 0.0164 -1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0869 1.5450 -0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1572 -2.7534 -1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7431 -2.2735 -2.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3538 -1.6117 2.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3564 -0.9101 -0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8157 2.1003 1.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7684 1.3561 -1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2757 2.8195 -0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0372 -2.0636 -3.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1600 2.8445 0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2186 2.9720 0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6800 3.0518 -1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8071 0.1617 -2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1380 1.4606 -2.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6031 1.4911 -2.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9246 1.0597 0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3256 -1.0803 -0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1027 -1.0839 0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5093 -3.1883 -0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4268 -4.1870 0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 10 1 0 0 0 0
3 35 1 0 0 0 0
4 11 1 0 0 0 0
4 36 1 0 0 0 0
5 12 1 0 0 0 0
5 37 1 0 0 0 0
6 15 1 0 0 0 0
6 40 1 0 0 0 0
7 19 1 0 0 0 0
7 21 1 0 0 0 0
8 21 2 0 0 0 0
9 27 1 0 0 0 0
9 51 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 18 2 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 47 1 0 0 0 0
24 26 2 0 0 0 0
24 48 1 0 0 0 0
25 27 2 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(E)-2-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] 4-hydroxybenzoate
4.2 InChl
InChI=1S/C18H24O9/c1-10(9-26-17(24)11-2-4-12(20)5-3-11)6-7-25-18-16(23)15(22)14(21)13(8-19)27-18/h2-6,13-16,18-23H,7-9H2,1H3/b10-6+/t13-,14-,15+,16-,18-/m1/s1
4.3 InChlKey
SJZVWMQXLNGSLZ-HEFLOINYSA-N
4.4 Canonical SMILES
CC(=CCOC1C(C(C(C(O1)CO)O)O)O)COC(=O)C2=CC=C(C=C2)O
4.5 lsomeric SMILES
C/C(=C\CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/COC(=O)C2=CC=C(C=C2)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
