3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 76 0 1 0 0 0 0 0999 V2000
-1.4285 -0.1966 -1.3052 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3831 2.5013 -0.6212 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6886 3.6473 -0.7824 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1463 1.8341 -2.6849 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5346 -0.2684 -1.2679 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3099 -2.4237 -0.6199 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0065 -2.7840 -1.3989 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3344 5.4714 1.1891 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0121 3.6931 3.3053 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0856 2.0741 2.2447 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7840 -1.3723 1.0860 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5035 -2.1279 -2.7080 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8788 -1.5439 -3.6321 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2628 -4.2022 2.3514 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1444 -0.2680 -0.4303 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0464 0.7756 -2.1503 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5242 0.9247 -1.7809 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2393 -0.4248 -1.8494 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4656 -1.5004 -1.0870 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8187 4.1331 1.0662 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6889 3.7240 -0.3998 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0077 3.2003 1.9674 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4364 3.0852 1.4778 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9859 -1.4983 -1.4707 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2858 2.0863 -1.9762 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4604 2.7197 -0.0128 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8760 2.7367 -0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0037 -2.0457 -0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4863 -1.7859 0.8296 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8921 -1.9039 -1.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2719 -1.4779 -1.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3339 -1.8939 2.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6467 -1.2330 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1944 -1.3180 -2.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9489 -0.8256 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4147 -3.0921 2.7616 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0391 -0.7737 2.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4963 -0.9110 -2.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8731 -0.6651 -0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1975 -3.1697 3.9134 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8220 -0.8514 3.6453 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9013 -2.0493 4.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9388 0.4638 -3.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6414 1.3361 -0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4021 -0.7311 -2.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5850 -1.3601 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8658 4.1355 1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1433 4.5029 -1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4725 2.2137 1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9668 4.0275 1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8713 -1.8351 -2.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6929 2.8606 -2.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2362 1.9142 -2.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0635 1.7064 -0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8600 2.4598 -1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5421 2.0506 -0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3033 3.7443 -0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0512 1.4763 -3.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9946 0.4296 -1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9142 -2.9259 -2.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5399 5.5210 0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3545 4.5938 3.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0371 2.1193 2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2440 -0.6316 1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0048 0.1552 1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2221 -0.7833 -2.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2693 -4.0963 4.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3744 0.0196 3.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5121 -2.1100 5.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6583 -1.3749 -4.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0835 -4.9315 2.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6474 -0.2070 -1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 24 1 0 0 0 0
2 21 1 0 0 0 0
2 25 1 0 0 0 0
3 21 1 0 0 0 0
3 26 1 0 0 0 0
4 17 1 0 0 0 0
4 58 1 0 0 0 0
5 18 1 0 0 0 0
5 59 1 0 0 0 0
6 24 1 0 0 0 0
6 28 1 0 0 0 0
7 19 1 0 0 0 0
7 60 1 0 0 0 0
8 20 1 0 0 0 0
8 61 1 0 0 0 0
9 22 1 0 0 0 0
9 62 1 0 0 0 0
10 23 1 0 0 0 0
10 63 1 0 0 0 0
11 29 1 0 0 0 0
11 33 1 0 0 0 0
12 30 2 0 0 0 0
13 34 1 0 0 0 0
13 70 1 0 0 0 0
14 36 1 0 0 0 0
14 71 1 0 0 0 0
15 39 1 0 0 0 0
15 72 1 0 0 0 0
16 17 1 0 0 0 0
16 25 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 24 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
23 26 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 27 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 32 1 0 0 0 0
30 31 1 0 0 0 0
31 33 1 0 0 0 0
31 34 2 0 0 0 0
32 36 1 0 0 0 0
32 37 2 0 0 0 0
33 35 2 0 0 0 0
34 38 1 0 0 0 0
35 39 1 0 0 0 0
35 64 1 0 0 0 0
36 40 2 0 0 0 0
37 41 1 0 0 0 0
37 65 1 0 0 0 0
38 39 2 0 0 0 0
38 66 1 0 0 0 0
40 42 1 0 0 0 0
40 67 1 0 0 0 0
41 42 2 0 0 0 0
41 68 1 0 0 0 0
42 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-(2-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-10(28)7-14(16)40-24(25)11-4-2-3-5-12(11)29/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
4.3 InChlKey
BJJCTXDEJUWVIC-QHWHWDPRSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=CC=C5O)O)O)O)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=CC=C5O)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
