3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 1 0 0 0 0 0999 V2000
-0.5224 0.2554 1.7467 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8884 -0.2518 0.4437 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5708 -0.4068 -0.2765 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8616 -2.9134 0.5316 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2239 -2.5416 2.3364 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2024 0.1712 -0.5337 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1516 -0.7616 2.3097 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7997 2.3527 -0.0166 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2148 4.5493 0.0729 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9141 4.0649 -0.4027 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2114 -6.0233 -1.0518 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9875 1.3743 -2.2276 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6926 -0.5885 1.1427 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0308 -1.7604 0.4166 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3524 -2.0549 0.9994 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7407 0.6153 1.1780 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2058 -0.7888 1.0452 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2981 1.7604 2.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7958 0.2238 -0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0445 -0.3866 1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9577 -0.4350 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8238 1.7000 -0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1487 2.3362 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2733 1.5345 -0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0231 -1.8994 -0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1663 0.0046 0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2819 3.7215 -0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5411 2.1141 -0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7425 -2.6647 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3665 -2.5202 -1.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4222 -0.0413 0.7367 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5508 4.2989 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6783 3.4970 -0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8057 -4.0505 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4296 -3.9060 -1.8274 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6180 0.3310 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1493 -4.6711 -0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5627 0.3627 -1.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8055 0.6505 0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6950 0.7135 -2.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9379 1.0012 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8825 1.0328 -1.5100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8944 -0.9056 2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9514 -1.5304 -0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8349 -2.8419 0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5852 0.9991 0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0994 -1.0104 1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4586 1.4423 3.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5843 2.5909 2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2440 2.1335 1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4154 -3.6423 0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1135 -2.7790 2.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9134 0.3365 -0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4209 1.4913 -0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2575 -2.1965 1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8065 -1.9414 -2.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6143 -0.3585 1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6560 5.3772 -0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3691 -4.6354 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9173 -4.3837 -2.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3906 4.0402 0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8238 5.0280 -0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6667 0.1024 -1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8666 0.6321 1.7039 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6478 0.7320 -3.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8571 1.2479 0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7497 -6.3915 -0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7169 1.5628 -1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 13 1 0 0 0 0
2 20 1 0 0 0 0
3 17 1 0 0 0 0
3 19 1 0 0 0 0
4 14 1 0 0 0 0
4 51 1 0 0 0 0
5 15 1 0 0 0 0
5 52 1 0 0 0 0
6 21 1 0 0 0 0
6 24 1 0 0 0 0
7 20 2 0 0 0 0
8 22 2 0 0 0 0
9 27 1 0 0 0 0
9 61 1 0 0 0 0
10 33 1 0 0 0 0
10 62 1 0 0 0 0
11 37 1 0 0 0 0
11 67 1 0 0 0 0
12 42 1 0 0 0 0
12 68 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 43 1 0 0 0 0
14 15 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 45 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 26 1 0 0 0 0
21 25 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 27 2 0 0 0 0
24 28 2 0 0 0 0
25 29 2 0 0 0 0
25 30 1 0 0 0 0
26 31 2 0 0 0 0
26 53 1 0 0 0 0
27 32 1 0 0 0 0
28 33 1 0 0 0 0
28 54 1 0 0 0 0
29 34 1 0 0 0 0
29 55 1 0 0 0 0
30 35 2 0 0 0 0
30 56 1 0 0 0 0
31 36 1 0 0 0 0
31 57 1 0 0 0 0
32 33 2 0 0 0 0
32 58 1 0 0 0 0
34 37 2 0 0 0 0
34 59 1 0 0 0 0
35 37 1 0 0 0 0
35 60 1 0 0 0 0
36 38 2 0 0 0 0
36 39 1 0 0 0 0
38 40 1 0 0 0 0
38 63 1 0 0 0 0
39 41 2 0 0 0 0
39 64 1 0 0 0 0
40 42 2 0 0 0 0
40 65 1 0 0 0 0
41 42 1 0 0 0 0
41 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C30H26O12/c1-14-27(41-22(35)11-4-15-2-7-17(31)8-3-15)25(37)26(38)30(39-14)42-29-24(36)23-20(34)12-19(33)13-21(23)40-28(29)16-5-9-18(32)10-6-16/h2-14,25-27,30-34,37-38H,1H3/b11-4+/t14-,25-,26+,27-,30-/m0/s1
4.3 InChlKey
RFTKNPGPPJOOBI-NTWDEFLTSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)OC(=O)C=CC5=CC=C(C=C5)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)OC(=O)/C=C/C5=CC=C(C=C5)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
