3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 76 0 1 0 0 0 0 0999 V2000
-2.6347 -0.8374 -1.0906 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9343 0.9761 1.0408 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8454 1.7030 1.5886 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1202 1.8053 -1.8272 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1482 2.7054 2.1896 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4960 3.8497 -2.5990 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9282 0.8321 0.0186 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6103 4.6243 -0.3664 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2067 -4.4941 -4.3445 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6707 -3.8421 4.7696 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5754 -0.1584 0.0598 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8816 0.2754 -0.1083 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2726 -0.4200 -1.2885 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5643 0.5845 1.2372 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3575 0.9184 0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9567 1.5229 -0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6095 -1.5107 -2.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5933 -0.6003 2.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8167 0.9357 0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1527 2.3709 -0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3739 0.0435 -0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0827 2.0377 0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6371 1.8098 1.2867 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3716 3.4742 -1.6248 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1485 -1.2323 -3.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4617 -2.7887 -1.5707 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0157 -0.4950 3.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1968 -1.7921 1.7853 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7583 -0.0001 -0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2520 2.7881 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0187 1.7760 1.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5790 0.8694 0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5327 4.2331 -1.4735 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4737 3.8879 -0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4624 -2.2354 -4.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1492 -3.7919 -2.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0415 -1.5851 4.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2226 -2.8823 2.6551 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6112 -3.5153 -3.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6450 -2.7788 3.9205 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7087 1.7484 0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3265 -5.7798 -3.7375 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3039 -5.0320 4.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6410 -1.0537 0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4529 -0.4918 -0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3974 0.4572 -1.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1614 1.4425 1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2577 -0.2412 -3.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8223 -3.0246 -0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5427 0.4277 3.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6586 -1.8886 0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1984 -0.7042 -1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9868 2.5230 1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6068 2.4758 1.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7033 5.0903 -2.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8200 -2.0140 -5.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2311 -4.7635 -1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5901 -1.4985 5.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7088 -3.7783 2.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1793 2.6854 2.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7023 3.2940 -2.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5999 5.3453 -1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4769 2.7877 0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6175 1.5552 1.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7574 1.5804 0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3451 -6.2197 -3.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9632 -5.7464 -2.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8233 -6.4340 -4.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2317 -5.7738 5.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3702 -4.8715 4.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7839 -5.4492 3.4323 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 60 1 0 0 0 0
6 24 1 0 0 0 0
6 61 1 0 0 0 0
7 32 1 0 0 0 0
7 41 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 42 1 0 0 0 0
10 40 1 0 0 0 0
10 43 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 44 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 45 1 0 0 0 0
13 17 1 0 0 0 0
13 46 1 0 0 0 0
14 18 1 0 0 0 0
14 47 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 33 1 0 0 0 0
25 35 1 0 0 0 0
25 48 1 0 0 0 0
26 36 2 0 0 0 0
26 49 1 0 0 0 0
27 37 1 0 0 0 0
27 50 1 0 0 0 0
28 38 2 0 0 0 0
28 51 1 0 0 0 0
29 32 1 0 0 0 0
29 52 1 0 0 0 0
30 34 1 0 0 0 0
30 53 1 0 0 0 0
31 32 2 0 0 0 0
31 54 1 0 0 0 0
33 34 2 0 0 0 0
33 55 1 0 0 0 0
35 39 2 0 0 0 0
35 56 1 0 0 0 0
36 39 1 0 0 0 0
36 57 1 0 0 0 0
37 40 2 0 0 0 0
37 58 1 0 0 0 0
38 40 1 0 0 0 0
38 59 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
43 69 1 0 0 0 0
43 70 1 0 0 0 0
43 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-3-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C33H28O10/c1-39-19-8-4-16(5-9-19)32-28(30(37)26-22(35)12-18(34)13-24(26)42-32)29-31(38)27-23(36)14-21(41-3)15-25(27)43-33(29)17-6-10-20(40-2)11-7-17/h4-15,28-29,32-36H,1-3H3
4.3 InChlKey
RCENZFSDCKZBLJ-UHFFFAOYSA-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)OC)C6=CC=C(C=C6)OC
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 |
| 狼毒 |
Chinese Stellera |
Stellera chamaejasme |
7. 相关靶点
8. 相关疾病
