3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 71 0 1 0 0 0 0 0999 V2000
-1.6701 -0.5456 -1.4490 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0585 0.4885 0.6904 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6151 -3.1939 0.8758 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2514 3.3451 2.7163 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9062 -3.7904 -0.1985 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2593 -0.8502 2.6950 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9848 -1.4454 -2.4562 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4509 1.5695 -5.1105 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5849 -1.7448 2.2021 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6824 5.2958 -0.6568 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7925 -1.9307 -0.6366 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5093 -1.9405 0.1980 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9874 -1.6241 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7303 -1.7776 -0.7181 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6899 -1.0120 -1.8401 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0802 -0.3940 0.9186 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1868 -0.1068 1.7251 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3699 2.2484 1.8160 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9924 1.6123 1.5831 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3080 1.2112 2.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5147 -0.3759 -2.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9848 -2.5834 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0315 -1.7690 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8003 -0.8033 -2.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1785 -1.0822 1.8956 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0783 -2.3142 1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0076 2.5989 0.9833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5896 0.5036 -3.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7204 0.0599 -3.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5278 0.7204 -4.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0107 -2.7219 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2407 -0.8081 1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1730 2.8993 1.6589 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2887 3.2012 -0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2058 -2.7138 0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4356 -0.8000 1.7701 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4183 -1.7528 1.5011 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0776 3.8065 1.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6159 4.1086 -0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7991 4.4112 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8875 -2.9272 -1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5173 -1.1716 0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7684 -2.6064 -1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8016 2.6113 0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5865 1.2557 2.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0772 1.0727 3.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3352 1.5928 2.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8499 -3.0692 1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6678 -3.8968 0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5281 1.0066 -3.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5846 0.2227 -4.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8594 -3.4770 -0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4938 -0.0499 1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1425 3.7099 2.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4043 2.4353 2.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1982 2.9683 -0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0059 -4.1390 -0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8344 -1.6345 2.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6291 -1.1749 -3.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9633 -3.4615 0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5964 -0.0469 2.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9962 4.0329 1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3950 4.5733 -1.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4479 1.9387 -5.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1480 -2.4719 1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4436 5.3850 -0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 21 1 0 0 0 0
2 16 1 0 0 0 0
2 19 1 0 0 0 0
3 12 1 0 0 0 0
3 49 1 0 0 0 0
4 18 1 0 0 0 0
4 54 1 0 0 0 0
5 22 1 0 0 0 0
5 57 1 0 0 0 0
6 25 1 0 0 0 0
6 58 1 0 0 0 0
7 24 1 0 0 0 0
7 59 1 0 0 0 0
8 30 1 0 0 0 0
8 64 1 0 0 0 0
9 37 1 0 0 0 0
9 65 1 0 0 0 0
10 40 1 0 0 0 0
10 66 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 42 1 0 0 0 0
13 16 1 0 0 0 0
13 22 2 0 0 0 0
14 23 1 0 0 0 0
14 43 1 0 0 0 0
15 21 1 0 0 0 0
15 24 2 0 0 0 0
16 17 2 0 0 0 0
17 20 1 0 0 0 0
17 25 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
19 27 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 28 2 0 0 0 0
22 26 1 0 0 0 0
23 31 2 0 0 0 0
23 32 1 0 0 0 0
24 29 1 0 0 0 0
25 26 2 0 0 0 0
26 48 1 0 0 0 0
27 33 2 0 0 0 0
27 34 1 0 0 0 0
28 30 1 0 0 0 0
28 50 1 0 0 0 0
29 30 2 0 0 0 0
29 51 1 0 0 0 0
31 35 1 0 0 0 0
31 52 1 0 0 0 0
32 36 2 0 0 0 0
32 53 1 0 0 0 0
33 38 1 0 0 0 0
33 55 1 0 0 0 0
34 39 2 0 0 0 0
34 56 1 0 0 0 0
35 37 2 0 0 0 0
35 60 1 0 0 0 0
36 37 1 0 0 0 0
36 61 1 0 0 0 0
38 40 2 0 0 0 0
38 62 1 0 0 0 0
39 40 1 0 0 0 0
39 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S)-2-(4-hydroxyphenyl)-8-[(2R,3S,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
4.2 InChl
InChI=1S/C30H26O10/c31-15-5-1-13(2-6-15)28-22(37)11-18-19(34)12-21(36)25(30(18)40-28)26-24-20(35)9-17(33)10-23(24)39-29(27(26)38)14-3-7-16(32)8-4-14/h1-10,12,22,26-29,31-38H,11H2/t22-,26-,27-,28+,29+/m0/s1
4.3 InChlKey
JESPWQGCCOLVKQ-AVFWISQGSA-N
4.4 Canonical SMILES
C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC=C(C=C5)O)O)O)O)C6=CC=C(C=C6)O)O
4.5 lsomeric SMILES
-
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 秋茄树 |
Kandelia |
Kandelia candel |
7. 相关靶点
8. 相关疾病
