3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 81 0 1 0 0 0 0 0999 V2000
-1.6302 2.2199 -0.7071 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3930 -2.3267 1.1354 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1744 1.8513 1.9320 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2940 -2.5411 -2.5413 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6070 4.1190 2.8138 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0960 -2.1032 -1.9632 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6233 5.6508 0.5752 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8604 -3.3392 0.5295 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3887 0.2477 0.0171 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7918 3.5589 -0.8584 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1489 0.1347 -0.3700 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6438 -3.9394 -0.4430 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0194 -3.2081 3.6594 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6133 -2.9344 -1.6826 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4002 2.2806 -2.6844 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8145 1.7168 -0.0786 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1734 -2.5766 -0.1558 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9081 2.2051 1.3761 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7857 -2.1226 -1.2681 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7815 3.7283 1.4504 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1716 -2.7445 -1.0822 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5798 4.2284 0.6508 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5934 3.6465 -0.7641 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6743 -2.5701 0.3497 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6156 -3.0321 1.3531 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7698 0.2047 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5042 -1.8530 -0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5455 -0.4617 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9528 -0.5204 -0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3462 4.0413 -1.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6872 -2.5780 -0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0474 -2.7665 2.7918 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9115 -1.9117 -0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1488 -2.6701 -0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9012 -3.1542 0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5832 2.6809 -1.5456 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7118 2.2928 -0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6345 1.4322 -1.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7957 0.9633 -0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7900 1.0614 1.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9005 0.4208 -1.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8891 0.6172 1.7803 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9996 -0.0235 -0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9938 0.0746 1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6707 2.0810 -0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3316 -3.6581 -0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1380 1.7375 2.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9089 -1.0397 -1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7036 4.2151 1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1672 -3.8035 -1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6593 3.9576 1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4670 4.0100 -1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9335 -1.5197 0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4194 -4.1081 1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2616 5.1304 -1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4230 3.6496 -2.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1916 -1.6945 2.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9700 -3.3000 3.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8683 2.2256 1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1716 -3.5055 -2.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7995 3.6937 3.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1136 -1.1581 -1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4368 5.9023 0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6362 -4.2749 0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5690 1.1465 0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8811 -0.4892 -0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5327 -4.3077 -0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3127 -3.0254 4.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9629 -4.2451 0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3786 -2.8501 1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9019 -2.7148 0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7433 2.7369 0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5652 1.0424 -2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9438 1.4562 1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9222 0.3364 -2.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8829 0.6882 2.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8596 -0.4464 -0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8489 -0.2728 1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 23 1 0 0 0 0
2 17 1 0 0 0 0
2 25 1 0 0 0 0
3 18 1 0 0 0 0
3 59 1 0 0 0 0
4 19 1 0 0 0 0
4 60 1 0 0 0 0
5 20 1 0 0 0 0
5 61 1 0 0 0 0
6 21 1 0 0 0 0
6 62 1 0 0 0 0
7 22 1 0 0 0 0
7 63 1 0 0 0 0
8 24 1 0 0 0 0
8 64 1 0 0 0 0
9 28 1 0 0 0 0
9 65 1 0 0 0 0
10 30 1 0 0 0 0
10 36 1 0 0 0 0
11 29 1 0 0 0 0
11 66 1 0 0 0 0
12 31 1 0 0 0 0
12 67 1 0 0 0 0
13 32 1 0 0 0 0
13 68 1 0 0 0 0
14 34 2 0 0 0 0
15 36 2 0 0 0 0
16 18 1 0 0 0 0
16 26 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 27 1 0 0 0 0
17 46 1 0 0 0 0
18 20 1 0 0 0 0
18 47 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
20 22 1 0 0 0 0
20 49 1 0 0 0 0
21 24 1 0 0 0 0
21 50 1 0 0 0 0
22 23 1 0 0 0 0
22 51 1 0 0 0 0
23 30 1 0 0 0 0
23 52 1 0 0 0 0
24 25 1 0 0 0 0
24 53 1 0 0 0 0
25 32 1 0 0 0 0
25 54 1 0 0 0 0
26 28 1 0 0 0 0
26 29 2 0 0 0 0
27 28 2 0 0 0 0
27 31 1 0 0 0 0
29 33 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 33 2 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 72 1 0 0 0 0
38 39 1 0 0 0 0
38 73 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
40 42 1 0 0 0 0
40 74 1 0 0 0 0
41 43 2 0 0 0 0
41 75 1 0 0 0 0
42 44 2 0 0 0 0
42 76 1 0 0 0 0
43 44 1 0 0 0 0
43 77 1 0 0 0 0
44 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4R,5R,6S)-6-[3-acetyl-2,4,6-trihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate
4.2 InChl
InChI=1S/C29H34O15/c1-11(31)16-21(35)17(28-26(40)24(38)19(33)13(9-30)43-28)23(37)18(22(16)36)29-27(41)25(39)20(34)14(44-29)10-42-15(32)8-7-12-5-3-2-4-6-12/h2-8,13-14,19-20,24-30,33-41H,9-10H2,1H3/b8-7+/t13-,14-,19-,20-,24+,25+,26-,27-,28+,29+/m1/s1
4.3 InChlKey
FUAIIEXBTCVGEO-SKCNKXEMSA-N
4.4 Canonical SMILES
CC(=O)C1=C(C(=C(C(=C1O)C2C(C(C(C(O2)COC(=O)C=CC3=CC=CC=C3)O)O)O)O)C4C(C(C(C(O4)CO)O)O)O)O
4.5 lsomeric SMILES
CC(=O)C1=C(C(=C(C(=C1O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC=CC=C3)O)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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
