3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 70 0 1 0 0 0 0 0999 V2000
-2.3900 -0.0112 -1.6550 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5057 -1.1153 0.9732 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1144 2.5298 1.3217 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4413 2.8068 0.3178 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4583 3.6123 1.4052 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8453 3.5575 0.8928 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6915 1.9665 -1.6549 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9135 0.1582 2.1409 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8832 -4.5123 2.7160 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8283 -1.8304 -5.2712 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5183 0.8488 -0.3104 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7152 0.5097 0.5212 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2704 -0.3905 -0.8314 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3834 -0.8190 0.1199 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4633 1.7894 0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7278 1.6370 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7033 -1.4964 0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7711 -1.0908 -1.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8477 1.8172 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1007 1.2530 0.9274 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2226 0.9302 -1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4024 -0.0940 1.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7670 2.7415 0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0821 2.2324 1.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0131 -1.1937 1.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7900 -2.8128 -0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1255 -0.0328 -2.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7721 -2.3973 -1.8148 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5133 0.9913 -1.6418 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6833 -0.4580 1.5563 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0602 2.7851 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3646 1.8598 1.5091 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4317 1.9148 -1.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6638 0.5174 1.7384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4099 -2.2070 2.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1867 -3.8262 0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4810 -0.2813 -3.4889 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1275 -2.6458 -3.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4966 -3.5232 1.8647 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4820 -1.5877 -3.9775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1854 -4.1329 4.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2098 1.4290 -1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4227 0.4127 1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6301 -0.8704 -1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7010 -1.6215 0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9605 -0.1903 1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5541 -3.0622 -1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1398 0.9982 -1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5009 -3.2310 -1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8021 0.3092 -2.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9155 -1.5060 1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7800 3.5011 0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1326 2.6168 1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6354 -1.9027 3.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2528 -4.8497 0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7547 0.5513 -4.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1267 -3.6658 -3.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5588 3.4561 1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9452 3.6956 0.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7753 1.2955 -2.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9438 -0.8076 2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0432 -0.9860 -5.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4747 -5.0429 4.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0417 -3.4512 4.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3058 -3.7269 4.5690 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 58 1 0 0 0 0
6 24 1 0 0 0 0
6 59 1 0 0 0 0
7 33 1 0 0 0 0
7 60 1 0 0 0 0
8 34 1 0 0 0 0
8 61 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 62 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 42 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 43 1 0 0 0 0
13 17 1 0 0 0 0
13 44 1 0 0 0 0
14 18 1 0 0 0 0
14 45 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 26 1 0 0 0 0
18 27 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 46 1 0 0 0 0
26 36 2 0 0 0 0
26 47 1 0 0 0 0
27 37 1 0 0 0 0
27 48 1 0 0 0 0
28 38 2 0 0 0 0
28 49 1 0 0 0 0
29 33 1 0 0 0 0
29 50 1 0 0 0 0
30 34 1 0 0 0 0
30 51 1 0 0 0 0
31 33 2 0 0 0 0
31 52 1 0 0 0 0
32 34 2 0 0 0 0
32 53 1 0 0 0 0
35 39 2 0 0 0 0
35 54 1 0 0 0 0
36 39 1 0 0 0 0
36 55 1 0 0 0 0
37 40 2 0 0 0 0
37 56 1 0 0 0 0
38 40 1 0 0 0 0
38 57 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
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S)-3-[(2S,3S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C31H24O10/c1-39-19-8-4-15(5-9-19)31-27(29(38)25-21(36)11-18(34)13-23(25)41-31)26-28(37)24-20(35)10-17(33)12-22(24)40-30(26)14-2-6-16(32)7-3-14/h2-13,26-27,30-36H,1H3/t26-,27-,30-,31-/m1/s1
4.3 InChlKey
QOPUSVUZHPIYER-GERHYJQASA-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)O
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)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
| 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
