3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 73 0 1 0 0 0 0 0999 V2000
-1.9823 0.9799 -1.5980 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8236 -0.9432 1.6020 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9525 0.8421 2.3776 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7420 -1.1569 -2.3525 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7278 3.3083 2.6644 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9742 -3.4319 -2.5673 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3474 5.4983 -1.2202 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9019 -5.1970 1.3925 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6661 -2.8428 0.4935 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6811 2.6252 -0.2807 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7742 -0.1950 0.2158 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6400 0.0853 -0.2954 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8010 -0.2828 -0.9319 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6407 0.2784 0.8606 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1765 0.9021 1.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0661 -1.0740 -1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1103 -0.9723 -0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9951 0.9094 0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7955 2.0943 0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8498 -2.1412 -0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1223 2.0754 -0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1659 -2.0246 0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0078 3.2450 1.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2373 -3.2747 -1.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3255 -0.3129 -0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3099 1.2847 -0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0902 -2.2603 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9191 1.1109 1.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6341 3.2274 -1.3892 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8442 -3.0594 1.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5356 4.3864 0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9325 -4.2976 -0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8431 4.3797 -0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2315 -4.1924 0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5205 -0.9416 -0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5484 1.8616 -1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2850 -2.8891 0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1576 1.6877 1.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5003 -2.2296 0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4722 2.0631 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8721 -2.1112 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9371 2.9853 -1.6375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7776 -1.1318 0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6253 0.9923 -0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4287 -0.9415 -1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2259 0.9955 1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3912 0.6802 -1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6306 1.1480 -1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1557 -2.7977 0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6854 0.8265 2.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8815 3.2173 -2.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0778 -2.9735 2.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7036 5.2854 1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2388 -5.1816 -1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4286 -0.3743 -0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7286 2.1289 -2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2634 -3.8940 0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8730 1.8427 2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3959 2.4556 2.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5624 -2.6323 -2.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5016 5.3162 -2.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0238 -4.9584 2.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6998 -2.7486 0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0313 -1.9026 -0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9067 -1.2029 0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9424 3.4177 -1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2441 3.7585 -1.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9436 2.1074 -2.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 21 1 0 0 0 0
2 14 1 0 0 0 0
2 22 1 0 0 0 0
3 15 2 0 0 0 0
4 16 2 0 0 0 0
5 23 1 0 0 0 0
5 59 1 0 0 0 0
6 24 1 0 0 0 0
6 60 1 0 0 0 0
7 33 1 0 0 0 0
7 61 1 0 0 0 0
8 34 1 0 0 0 0
8 62 1 0 0 0 0
9 39 1 0 0 0 0
9 41 1 0 0 0 0
10 40 1 0 0 0 0
10 42 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 43 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 44 1 0 0 0 0
13 17 1 0 0 0 0
13 45 1 0 0 0 0
14 18 1 0 0 0 0
14 46 1 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
17 25 2 0 0 0 0
17 27 1 0 0 0 0
18 26 2 0 0 0 0
18 28 1 0 0 0 0
19 21 1 0 0 0 0
19 23 2 0 0 0 0
20 22 1 0 0 0 0
20 24 2 0 0 0 0
21 29 2 0 0 0 0
22 30 2 0 0 0 0
23 31 1 0 0 0 0
24 32 1 0 0 0 0
25 35 1 0 0 0 0
25 47 1 0 0 0 0
26 36 1 0 0 0 0
26 48 1 0 0 0 0
27 37 2 0 0 0 0
27 49 1 0 0 0 0
28 38 2 0 0 0 0
28 50 1 0 0 0 0
29 33 1 0 0 0 0
29 51 1 0 0 0 0
30 34 1 0 0 0 0
30 52 1 0 0 0 0
31 33 2 0 0 0 0
31 53 1 0 0 0 0
32 34 2 0 0 0 0
32 54 1 0 0 0 0
35 39 2 0 0 0 0
35 55 1 0 0 0 0
36 40 2 0 0 0 0
36 56 1 0 0 0 0
37 39 1 0 0 0 0
37 57 1 0 0 0 0
38 40 1 0 0 0 0
38 58 1 0 0 0 0
41 63 1 0 0 0 0
41 64 1 0 0 0 0
41 65 1 0 0 0 0
42 66 1 0 0 0 0
42 67 1 0 0 0 0
42 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R)-3-[(2R,3S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C32H26O10/c1-39-19-7-3-15(4-8-19)31-27(29(37)25-21(35)11-17(33)13-23(25)41-31)28-30(38)26-22(36)12-18(34)14-24(26)42-32(28)16-5-9-20(40-2)10-6-16/h3-14,27-28,31-36H,1-2H3/t27-,28+,31+,32-
4.3 InChlKey
BTCICADMSGBCKA-COWFKMKXSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)C4C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)OC
4.5 lsomeric SMILES
COC1=CC=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@H]4[C@@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)OC
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 |
| 狼毒 |
Chinese Stellera |
Stellera chamaejasme |
7. 相关靶点
8. 相关疾病
