3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 82 0 1 0 0 0 0 0999 V2000
-3.1309 -0.2749 -0.1573 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9193 2.4159 -0.7934 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2957 1.5484 -0.4284 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7914 2.4626 -1.8360 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3968 0.4241 2.2327 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4454 -2.0626 1.1761 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0392 -2.1899 2.3004 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9522 5.3704 -1.5611 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4904 3.4923 1.5235 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4008 3.9447 -0.6377 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1207 -2.1468 -0.4639 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2178 -4.8667 -2.4620 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5309 -0.5984 2.2138 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0231 2.1135 -0.0851 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9625 0.1530 0.2571 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2070 0.4038 -0.8071 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1865 0.9480 0.2354 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6885 -0.1732 1.1455 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5276 -1.0054 1.6901 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5676 -1.4179 0.5743 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6029 1.5211 -1.6518 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9681 3.2037 -1.5022 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6204 4.4575 -0.6927 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7240 4.1423 0.5121 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4390 3.2245 0.1293 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0372 2.0366 -0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4694 -2.5104 0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1486 -2.0616 0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8246 -3.4546 -0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8101 -2.5514 -0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8661 -3.9464 -1.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2565 -1.0680 1.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4522 -3.4957 -1.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6769 -0.6637 1.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5041 -1.2039 0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9354 -0.8447 0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5816 -5.2850 -2.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3135 0.4788 0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9089 -1.8289 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6655 0.8181 0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2608 -1.4896 0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6391 -0.1661 0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9674 3.0585 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8934 -0.9118 0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7145 -0.2918 -1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7162 1.7242 0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4130 -0.8071 0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9920 -0.4528 2.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0783 -2.1167 -0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3736 2.0652 -2.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9014 1.0750 -2.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4116 3.5242 -2.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5422 4.9353 -0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3345 5.0806 0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9454 2.8548 1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8176 1.4697 -1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6470 1.3532 -0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7199 0.8687 -0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7734 0.9784 2.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5187 -2.6959 1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5719 5.6096 -2.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9073 3.3491 2.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1195 3.3297 -0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8506 -3.8043 -0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1968 -3.8802 -2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0023 0.0650 2.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5171 1.2039 0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8578 -5.8024 -1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2558 -4.4528 -2.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6841 -6.0110 -3.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6298 -2.8645 0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9611 -2.3056 0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3752 2.8441 -1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3514 3.1401 0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4328 4.0375 -0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8089 -1.3539 1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8130 -1.6602 -0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8966 -0.4786 0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 20 1 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 17 1 0 0 0 0
3 58 1 0 0 0 0
4 22 1 0 0 0 0
4 26 1 0 0 0 0
5 18 1 0 0 0 0
5 59 1 0 0 0 0
6 20 1 0 0 0 0
6 27 1 0 0 0 0
7 19 1 0 0 0 0
7 60 1 0 0 0 0
8 23 1 0 0 0 0
8 61 1 0 0 0 0
9 24 1 0 0 0 0
9 62 1 0 0 0 0
10 25 1 0 0 0 0
10 63 1 0 0 0 0
11 30 1 0 0 0 0
11 35 1 0 0 0 0
12 31 1 0 0 0 0
12 37 1 0 0 0 0
13 32 2 0 0 0 0
14 40 1 0 0 0 0
14 43 1 0 0 0 0
15 42 1 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
16 21 1 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
17 46 1 0 0 0 0
18 19 1 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 23 1 0 0 0 0
22 52 1 0 0 0 0
23 24 1 0 0 0 0
23 53 1 0 0 0 0
24 25 1 0 0 0 0
24 54 1 0 0 0 0
25 26 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
28 30 2 0 0 0 0
28 32 1 0 0 0 0
29 31 1 0 0 0 0
29 64 1 0 0 0 0
30 33 1 0 0 0 0
31 33 2 0 0 0 0
32 34 1 0 0 0 0
33 65 1 0 0 0 0
34 35 2 0 0 0 0
34 66 1 0 0 0 0
35 36 1 0 0 0 0
36 38 2 0 0 0 0
36 39 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
37 70 1 0 0 0 0
38 40 1 0 0 0 0
38 67 1 0 0 0 0
39 41 2 0 0 0 0
39 71 1 0 0 0 0
40 42 2 0 0 0 0
41 42 1 0 0 0 0
41 72 1 0 0 0 0
43 73 1 0 0 0 0
43 74 1 0 0 0 0
43 75 1 0 0 0 0
44 76 1 0 0 0 0
44 77 1 0 0 0 0
44 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dimethoxyphenyl)-7-methoxy-5-[(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/C29H34O15/c1-37-13-7-19-22(14(30)9-17(42-19)12-4-5-16(38-2)18(6-12)39-3)20(8-13)43-29-27(36)25(34)24(33)21(44-29)11-41-28-26(35)23(32)15(31)10-40-28/h4-9,15,21,23-29,31-36H,10-11H2,1-3H3/t15-,21-,23+,24-,25+,26-,27-,28+,29-/m1/s1
4.3 InChlKey
OQEZCWWFGXYLQY-YUYUGGDUSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O)OC)OC
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3O[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)OC)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 |
| 白木香 |
Chinese Eaglewood |
Aquilaria sinensis |
7. 相关靶点
8. 相关疾病
