3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 72 0 0 0 0 0 0 0999 V2000
-2.7467 0.3074 -0.0855 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5129 -0.3276 0.0982 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9847 -2.1872 2.6178 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7945 -4.3618 -0.1793 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0185 -2.6411 -3.1900 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2673 1.7800 -3.1308 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3206 -0.2786 0.6529 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4927 -0.0634 -3.0722 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7181 -1.4038 2.3713 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1536 6.2563 1.9750 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2734 -2.0053 -0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3076 -1.8138 0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9936 -0.9234 -0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9179 -1.1207 -1.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9574 -1.3414 1.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0162 -1.5295 0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3616 -1.0393 1.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6950 -1.9114 2.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4811 -3.2824 -0.6534 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9200 -0.3305 0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7806 0.0072 -0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1289 -2.3976 -2.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5725 -1.4385 2.9584 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4068 -3.4779 -1.6794 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7538 -1.7235 3.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6649 0.0373 -2.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4429 1.4026 -0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3789 -1.4158 2.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1868 0.0374 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7628 -1.0776 1.6804 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3053 0.7471 -1.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3613 1.3399 -1.5511 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9020 0.7170 -1.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1655 1.0863 -1.9621 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1053 2.6752 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6553 1.1492 -1.7350 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0686 3.6789 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8203 2.8812 0.6032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8582 -1.0749 2.7969 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7490 4.8811 0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5008 4.0833 1.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4652 5.0832 1.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4014 1.0163 -4.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3081 -1.4638 -0.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2698 -1.2766 3.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5712 -4.4721 -2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0477 -1.7929 4.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2595 -1.9831 2.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8952 2.1993 -1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0148 0.9826 -2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0982 0.3317 -2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6113 2.0409 -2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3305 1.4029 -0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0747 -5.1571 -0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0857 3.5520 -0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0469 2.1221 0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4556 -1.8203 -3.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1085 -0.7727 1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5831 -1.0530 1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3222 -0.1202 2.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4005 -1.2116 3.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5105 5.6506 0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4985 4.2357 1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5075 0.4065 -4.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2884 0.3765 -4.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5106 1.7099 -5.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9377 6.8318 1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 27 1 0 0 0 0
2 17 1 0 0 0 0
2 21 1 0 0 0 0
3 18 1 0 0 0 0
3 39 1 0 0 0 0
4 19 1 0 0 0 0
4 54 1 0 0 0 0
5 22 1 0 0 0 0
5 57 1 0 0 0 0
6 34 1 0 0 0 0
6 43 1 0 0 0 0
7 29 1 0 0 0 0
7 58 1 0 0 0 0
8 26 2 0 0 0 0
9 30 2 0 0 0 0
10 42 1 0 0 0 0
10 67 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 19 2 0 0 0 0
12 16 1 0 0 0 0
12 18 2 0 0 0 0
13 14 2 0 0 0 0
14 22 1 0 0 0 0
14 26 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
15 23 1 0 0 0 0
16 44 1 0 0 0 0
17 28 2 0 0 0 0
18 25 1 0 0 0 0
19 24 1 0 0 0 0
20 21 1 0 0 0 0
20 29 2 0 0 0 0
20 30 1 0 0 0 0
21 33 2 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
26 32 1 0 0 0 0
27 32 2 0 0 0 0
27 35 1 0 0 0 0
28 30 1 0 0 0 0
28 48 1 0 0 0 0
29 31 1 0 0 0 0
31 34 2 0 0 0 0
31 36 1 0 0 0 0
32 49 1 0 0 0 0
33 34 1 0 0 0 0
33 50 1 0 0 0 0
35 37 2 0 0 0 0
35 38 1 0 0 0 0
36 51 1 0 0 0 0
36 52 1 0 0 0 0
36 53 1 0 0 0 0
37 40 1 0 0 0 0
37 55 1 0 0 0 0
38 41 2 0 0 0 0
38 56 1 0 0 0 0
39 59 1 0 0 0 0
39 60 1 0 0 0 0
39 61 1 0 0 0 0
40 42 2 0 0 0 0
40 62 1 0 0 0 0
41 42 1 0 0 0 0
41 63 1 0 0 0 0
43 64 1 0 0 0 0
43 65 1 0 0 0 0
43 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-8-[5-(5-hydroxy-7-methoxy-6-methyl-4-oxochromen-2-yl)-2-methoxyphenyl]-2-(4-hydroxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C33H24O10/c1-15-25(41-3)14-28-31(32(15)39)23(38)13-27(42-28)17-6-9-24(40-2)19(10-17)29-20(35)11-21(36)30-22(37)12-26(43-33(29)30)16-4-7-18(34)8-5-16/h4-14,34-36,39H,1-3H3
4.3 InChlKey
BZHVWUXJPKVWAI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC(=C(C=C3)OC)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)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 |
| 台湾粗榧 |
Wilson Plumyew |
Cephalotaxus wilsoniana |
7. 相关靶点
8. 相关疾病
