3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 72 0 1 0 0 0 0 0999 V2000
3.4465 0.6767 -1.1055 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7056 1.6778 1.0240 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9215 -2.6750 0.2512 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0367 4.2790 0.5974 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3046 3.5364 -1.9872 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8347 -0.8172 -1.9689 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0892 -0.6301 1.0060 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1643 -3.5785 -2.4996 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9504 5.8867 1.5388 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3548 -5.3613 0.1146 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8558 -3.1891 1.8095 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9360 -1.3291 2.8630 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3634 1.4994 -2.9486 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8455 -0.6035 -0.6163 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6711 3.9458 0.3462 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5558 3.0652 -0.8839 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5425 -1.3792 -1.7342 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0597 1.7247 -0.3689 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7277 -2.8488 -1.3559 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5987 -1.3380 -0.1238 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4153 -3.4474 -0.8446 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2214 2.9752 1.4266 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8532 5.2244 0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6019 -4.8788 -0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7371 -0.6874 1.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1136 -1.9186 1.4092 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0178 0.4855 1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2648 -1.9766 1.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3963 0.4272 1.4118 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0199 -0.8039 1.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4603 -0.8427 1.8272 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3590 -0.3087 0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6921 -0.3496 0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6539 0.1347 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2425 1.0375 -1.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9758 -0.3097 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1529 1.4962 -2.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8863 0.1489 -1.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4749 1.0519 -2.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5513 -0.5043 0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5083 2.9801 -1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9904 -1.2817 -2.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1505 1.6492 -0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5111 -2.9371 -0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8396 -1.3484 -0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6522 -3.4584 -1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6350 3.1995 2.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1321 2.9152 1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7978 5.0195 0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2437 5.8999 -0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3065 -4.9138 0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9567 -5.5363 -1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0696 4.8008 1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2564 2.8585 -2.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3424 -0.8685 -1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4703 -3.5168 -3.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4229 6.7009 1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4976 -6.2707 0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6885 -2.8398 1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4571 1.4464 1.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9685 1.3515 1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8133 -3.0845 1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8685 0.0715 -0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1353 -0.7708 1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2297 1.4264 -1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3137 -1.0143 0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8282 2.2029 -2.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9133 -0.2050 -1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2292 1.0899 -2.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
2 22 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 15 1 0 0 0 0
4 53 1 0 0 0 0
5 16 1 0 0 0 0
5 54 1 0 0 0 0
6 17 1 0 0 0 0
6 55 1 0 0 0 0
7 20 1 0 0 0 0
7 25 1 0 0 0 0
8 19 1 0 0 0 0
8 56 1 0 0 0 0
9 23 1 0 0 0 0
9 57 1 0 0 0 0
10 24 1 0 0 0 0
10 58 1 0 0 0 0
11 28 1 0 0 0 0
11 62 1 0 0 0 0
12 31 2 0 0 0 0
13 39 1 0 0 0 0
13 69 1 0 0 0 0
14 17 1 0 0 0 0
14 20 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
21 24 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 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
26 59 1 0 0 0 0
27 29 2 0 0 0 0
27 60 1 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
29 61 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 63 1 0 0 0 0
33 34 1 0 0 0 0
33 64 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 37 1 0 0 0 0
35 65 1 0 0 0 0
36 38 2 0 0 0 0
36 66 1 0 0 0 0
37 39 2 0 0 0 0
37 67 1 0 0 0 0
38 39 1 0 0 0 0
38 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C26H30O13/c27-10-19-20(32)21(33)22(39-25-23(34)26(35,11-28)12-36-25)24(38-19)37-15-6-7-16(18(31)9-15)17(30)8-3-13-1-4-14(29)5-2-13/h1-9,19-25,27-29,31-35H,10-12H2/b8-3+/t19-,20-,21+,22-,23+,24-,25+,26-/m1/s1
4.3 InChlKey
NIZFPXZQERMCLE-KVFWHIKKSA-N
4.4 Canonical SMILES
C1C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C(C=C3)C(=O)C=CC4=CC=C(C=C4)O)O)CO)O)O)O)(CO)O
4.5 lsomeric SMILES
C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C(C=C3)C(=O)/C=C/C4=CC=C(C=C4)O)O)CO)O)O)O)(CO)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
