3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 67 0 1 0 0 0 0 0999 V2000
2.1116 0.5824 -1.5682 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0857 -0.5302 1.5629 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0228 0.7015 2.3924 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0671 -0.8148 -2.4077 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2870 2.9570 2.6728 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3699 -3.0591 -2.5817 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3783 4.7239 -1.2017 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4184 -4.6474 1.3920 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8718 -4.1081 0.6129 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8170 4.1267 -0.7365 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6636 -0.2998 0.2363 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6558 0.2607 -0.2970 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6644 -0.6089 -0.8961 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6332 0.6280 0.8383 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2711 0.7008 1.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2942 -0.7656 -1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7973 -1.5512 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7599 1.5700 0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1315 1.7328 0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1589 -1.7610 -0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4652 1.6330 -0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4678 -1.6052 0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5667 2.8227 1.3463 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6232 -2.8717 -1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5015 -2.8045 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4559 2.7976 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1232 -1.1540 -0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0881 1.1984 0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2125 2.6478 -1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2190 -2.5854 1.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3273 3.8239 0.7424 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3876 -3.8379 -0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6451 3.7397 -0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6805 -3.6980 0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5354 -3.6642 0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4840 3.6572 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1572 -2.0138 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1164 2.0581 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8634 -3.2690 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8143 3.2875 -0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4703 -1.2113 0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4584 1.1473 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1631 -1.1801 -1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1196 1.2280 1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4742 -3.1375 0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4262 3.1110 -0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4004 -0.1972 -1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3714 0.2629 1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4665 2.5759 -2.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4574 -2.4762 2.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6740 4.6786 1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7497 -4.7021 -1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3003 -4.6422 0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2353 4.6138 -1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1877 -1.6959 -0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1508 1.7667 0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6819 3.7806 3.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8604 -2.3164 -2.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5042 4.5044 -2.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6534 -5.3446 0.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7231 -3.6738 0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4272 4.9297 -1.1228 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 57 1 0 0 0 0
6 24 1 0 0 0 0
6 58 1 0 0 0 0
7 33 1 0 0 0 0
7 59 1 0 0 0 0
8 34 1 0 0 0 0
8 60 1 0 0 0 0
9 39 1 0 0 0 0
9 61 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 41 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 42 1 0 0 0 0
13 17 1 0 0 0 0
13 43 1 0 0 0 0
14 18 1 0 0 0 0
14 44 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 45 1 0 0 0 0
26 36 1 0 0 0 0
26 46 1 0 0 0 0
27 37 2 0 0 0 0
27 47 1 0 0 0 0
28 38 2 0 0 0 0
28 48 1 0 0 0 0
29 33 1 0 0 0 0
29 49 1 0 0 0 0
30 34 1 0 0 0 0
30 50 1 0 0 0 0
31 33 2 0 0 0 0
31 51 1 0 0 0 0
32 34 2 0 0 0 0
32 52 1 0 0 0 0
35 39 2 0 0 0 0
35 53 1 0 0 0 0
36 40 2 0 0 0 0
36 54 1 0 0 0 0
37 39 1 0 0 0 0
37 55 1 0 0 0 0
38 40 1 0 0 0 0
38 56 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-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)29-25(27(37)23-19(35)9-17(33)11-21(23)39-29)26-28(38)24-20(36)10-18(34)12-22(24)40-30(26)14-3-7-16(32)8-4-14/h1-12,25-26,29-36H/t25-,26+,29+,30-
4.3 InChlKey
RNQBLQALVMHBKH-SQYWJIFTSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)C4C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O
4.5 lsomeric SMILES
C1=CC(=CC=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)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 |
| 三尖杉 |
Fortune Plumyew |
Cephalotaxus fortunei |
7. 相关靶点
8. 相关疾病
