3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 75 0 1 0 0 0 0 0999 V2000
3.1895 -1.0142 -0.2292 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8967 1.7141 -0.0684 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4496 4.0018 0.2109 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4401 -0.1909 1.2436 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6540 -3.0196 0.6885 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9942 -3.0102 -0.4069 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0409 -4.3378 1.0270 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4609 4.5210 -1.8705 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2708 2.5206 0.9426 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3631 5.9772 0.6377 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3968 -1.2538 -2.4772 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3803 -2.4803 1.3587 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4046 0.1408 -1.5961 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3584 0.8511 0.4693 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1482 -0.2411 0.4950 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5150 -0.9282 0.4488 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4212 -2.3590 0.9790 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2693 -3.1187 0.3207 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9778 -2.3013 0.3462 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1921 1.1465 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8607 3.0167 -0.6424 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4188 3.3894 -1.0034 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5758 3.7204 0.2351 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3132 4.6633 1.1883 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7447 4.1980 1.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7570 -2.4329 -0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4589 -1.5517 -1.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2081 -2.7325 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4727 -2.1488 0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7706 -1.2681 -0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8051 -0.9662 -1.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1123 -0.6599 -0.7173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0728 -1.0626 0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6338 -1.9240 1.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4561 -0.5604 0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0137 -0.3447 -3.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9150 0.1509 1.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3085 -0.7968 -0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2262 0.6254 1.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6198 -0.3224 -0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0786 0.3886 0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7966 -0.1308 1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9025 -0.9404 -0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3215 -2.3654 2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5288 -3.3934 -0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6097 -2.1927 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4875 1.0628 -1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9089 1.7872 0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4520 3.0188 -1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9480 2.5613 -1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3670 4.1802 -0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7834 4.7269 2.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2988 4.9554 2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7665 3.2704 2.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0980 -0.1618 2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7629 -3.0456 -0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8059 -4.1155 1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9315 4.2558 -2.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3076 2.7571 1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8009 6.5531 1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0255 -3.4194 1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0854 -0.2754 -2.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2420 -2.2953 2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8806 -0.2207 -4.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7778 0.6461 -3.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2040 -0.7502 -4.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2646 0.3503 2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9695 -1.3534 -1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5777 1.1796 2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2744 -0.5143 -1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8047 0.5973 -0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 19 1 0 0 0 0
2 20 1 0 0 0 0
2 21 1 0 0 0 0
3 21 1 0 0 0 0
3 25 1 0 0 0 0
4 16 1 0 0 0 0
4 55 1 0 0 0 0
5 17 1 0 0 0 0
5 56 1 0 0 0 0
6 19 1 0 0 0 0
6 26 1 0 0 0 0
7 18 1 0 0 0 0
7 57 1 0 0 0 0
8 22 1 0 0 0 0
8 58 1 0 0 0 0
9 23 1 0 0 0 0
9 59 1 0 0 0 0
10 24 1 0 0 0 0
10 60 1 0 0 0 0
11 27 1 0 0 0 0
11 36 1 0 0 0 0
12 29 1 0 0 0 0
12 34 1 0 0 0 0
13 32 2 0 0 0 0
14 41 1 0 0 0 0
14 71 1 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
24 25 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 31 1 0 0 0 0
28 29 2 0 0 0 0
28 61 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 62 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
34 63 1 0 0 0 0
35 37 2 0 0 0 0
35 38 1 0 0 0 0
36 64 1 0 0 0 0
36 65 1 0 0 0 0
36 66 1 0 0 0 0
37 39 1 0 0 0 0
37 67 1 0 0 0 0
38 40 2 0 0 0 0
38 68 1 0 0 0 0
39 41 2 0 0 0 0
39 69 1 0 0 0 0
40 41 1 0 0 0 0
40 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C27H30O14/c1-36-17-6-13-16(37-8-14(20(13)30)11-2-4-12(28)5-3-11)7-18(17)40-27-25(35)23(33)22(32)19(41-27)10-39-26-24(34)21(31)15(29)9-38-26/h2-8,15,19,21-29,31-35H,9-10H2,1H3/t15-,19-,21+,22-,23+,24-,25-,26+,27-/m1/s1
4.3 InChlKey
MYJXWCIZOOKQLK-MUCJXJSVSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O
4.5 lsomeric SMILES
COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)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
