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
-0.6113 2.5247 0.1173 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6112 -2.5247 -0.1174 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3647 -1.0934 1.9033 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3646 1.0935 -1.9032 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8292 -0.3788 2.3104 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8292 0.3788 -2.3104 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1196 3.8857 0.6734 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1197 -3.8857 -0.6734 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5053 3.3793 -1.1808 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5052 -3.3793 1.1808 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2077 0.2844 0.7095 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2078 -0.2844 -0.7094 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4307 1.8052 0.7958 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4307 -1.8052 -0.7958 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1307 -0.0239 1.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1307 0.0238 -1.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7899 2.2266 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7899 -2.2266 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1747 1.0158 1.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1747 -1.0159 -1.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8615 2.2239 0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8615 -2.2238 -0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4711 0.7782 1.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4711 -0.7782 -1.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8758 3.1266 -0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8759 -3.1266 0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9525 1.7140 0.8426 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9525 -1.7141 -0.8426 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8559 3.1826 0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8558 -3.1826 -0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4568 1.7489 1.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4568 -1.7489 -1.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1514 2.9462 0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1513 -2.9462 -0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1243 3.5142 -1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1244 -3.5142 1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2010 2.1015 0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2010 -2.1014 -0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2869 3.0017 -0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2869 -3.0016 0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6525 2.8162 -0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6525 -2.8162 0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9708 -0.2033 1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9708 0.2033 -1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4060 2.1245 1.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4060 -2.1245 -1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9949 3.5443 -1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9949 -3.5442 1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9045 1.0209 1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9045 -1.0209 -1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6213 4.1171 -0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6212 -4.1171 0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4665 1.5633 1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4665 -1.5634 -1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1855 4.2145 -2.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1855 -4.2146 2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0627 1.6659 0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0627 -1.6659 -0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0656 -0.9690 2.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0656 0.9690 -2.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9532 3.5576 1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9531 -3.5576 -1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5341 3.2247 -1.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6880 1.7285 -0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7184 3.1158 0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7184 -3.1159 -0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6880 -1.7285 0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5342 -3.2247 1.0510 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,3S)-3-[(2S,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-/m1/s1
4.3 InChlKey
BTCICADMSGBCKA-QWWQXMGCSA-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
