3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
90 95 0 1 0 0 0 0 0999 V2000
-2.0359 5.4316 -0.4429 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3969 5.2337 -0.1269 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4589 -0.8851 4.0537 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6881 -0.7841 -1.9151 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8971 4.9446 0.2805 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5103 -2.7837 2.6925 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7333 0.5886 0.3322 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6145 -4.7516 1.4798 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1676 -4.9265 -3.2331 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4807 2.2464 -1.5709 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5033 1.2797 -0.8214 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5285 3.6216 -0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1493 1.9298 -0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0627 0.6383 0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0120 2.4237 -3.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9156 1.6777 -1.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9980 3.3171 -0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1678 4.2203 -0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8141 -0.5431 0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0141 1.1121 -0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7948 1.2837 1.6564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2651 3.8749 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2570 1.6567 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3983 3.0575 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2941 -1.0736 1.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2738 0.7543 2.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0926 -1.2195 -0.8447 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0227 -0.4228 2.8474 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9950 2.5456 1.7032 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0884 -2.3190 1.6413 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8866 -2.4651 -0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3900 0.8383 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6699 3.6026 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3664 -2.9958 0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6457 1.3959 0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7855 2.7763 0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1576 -3.1158 -2.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1168 -4.1777 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9057 -4.2933 -2.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3842 -4.8232 -0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9928 1.1236 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8457 0.0015 -0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0545 -0.3848 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8473 -1.5561 -0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6994 0.3489 1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1604 -2.6286 0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9593 -3.7726 -0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2938 -3.9486 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1789 -2.9335 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0295 -5.1211 -0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1939 0.5021 -1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1030 3.5782 0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0566 4.3306 -1.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9826 1.4615 -3.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0137 2.8662 -3.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6970 3.0767 -3.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0472 0.8757 -2.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5911 2.4671 -1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3220 1.3902 -0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1256 0.0310 -0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0723 1.2446 3.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9138 2.4190 1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0151 2.8178 2.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5214 3.4415 1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2972 -0.2435 -0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3036 5.6755 -0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7482 3.2306 0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7907 -2.7140 -2.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9639 -1.7047 3.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8413 5.1094 0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9665 -5.7416 -0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4263 1.6489 0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8850 1.8271 -0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3741 -4.2342 2.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7618 -4.4236 -3.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4176 -0.5608 -1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3040 -2.0190 -1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7832 -1.1700 -1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4762 1.4191 1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7914 0.2819 0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3926 -0.0881 1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6592 -2.1975 1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2181 -3.0384 0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3648 -4.5332 -0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5599 -3.3360 1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6932 -1.9772 0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0371 -2.7046 -0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7272 -4.7884 -1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3419 -5.8413 -1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5934 -5.6437 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 22 1 0 0 0 0
2 66 1 0 0 0 0
3 28 1 0 0 0 0
3 69 1 0 0 0 0
4 27 2 0 0 0 0
5 33 1 0 0 0 0
5 70 1 0 0 0 0
6 30 2 0 0 0 0
7 35 1 0 0 0 0
7 41 1 0 0 0 0
8 38 1 0 0 0 0
8 74 1 0 0 0 0
9 39 1 0 0 0 0
9 75 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 51 1 0 0 0 0
12 18 1 0 0 0 0
12 52 1 0 0 0 0
12 53 1 0 0 0 0
13 17 1 0 0 0 0
13 20 2 0 0 0 0
14 19 2 0 0 0 0
14 21 1 0 0 0 0
15 54 1 0 0 0 0
15 55 1 0 0 0 0
15 56 1 0 0 0 0
16 57 1 0 0 0 0
16 58 1 0 0 0 0
16 59 1 0 0 0 0
17 18 1 0 0 0 0
17 22 2 0 0 0 0
19 25 1 0 0 0 0
19 27 1 0 0 0 0
20 23 1 0 0 0 0
20 60 1 0 0 0 0
21 26 2 0 0 0 0
21 29 1 0 0 0 0
22 24 1 0 0 0 0
23 24 1 0 0 0 0
23 32 2 0 0 0 0
24 33 2 0 0 0 0
25 28 2 0 0 0 0
25 30 1 0 0 0 0
26 28 1 0 0 0 0
26 61 1 0 0 0 0
27 31 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
30 34 1 0 0 0 0
31 34 2 0 0 0 0
31 37 1 0 0 0 0
32 35 1 0 0 0 0
32 65 1 0 0 0 0
33 36 1 0 0 0 0
34 38 1 0 0 0 0
35 36 2 0 0 0 0
36 67 1 0 0 0 0
37 39 2 0 0 0 0
37 68 1 0 0 0 0
38 40 2 0 0 0 0
39 40 1 0 0 0 0
40 71 1 0 0 0 0
41 42 1 0 0 0 0
41 72 1 0 0 0 0
41 73 1 0 0 0 0
42 43 2 3 0 0 0
42 76 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
44 46 1 0 0 0 0
44 77 1 0 0 0 0
44 78 1 0 0 0 0
45 79 1 0 0 0 0
45 80 1 0 0 0 0
45 81 1 0 0 0 0
46 47 1 0 0 0 0
46 82 1 0 0 0 0
46 83 1 0 0 0 0
47 48 2 0 0 0 0
47 84 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
49 85 1 0 0 0 0
49 86 1 0 0 0 0
49 87 1 0 0 0 0
50 88 1 0 0 0 0
50 89 1 0 0 0 0
50 90 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[7-(3,7-dimethylocta-2,6-dienoxy)-5,10-dihydroxy-2,2-dimethyl-4-oxo-1,3-dihydroanthracen-1-yl]-4,5,7-trihydroxy-2-methylanthracene-9,10-dione
4.2 InChl
InChI=1S/C41H40O9/c1-19(2)8-7-9-20(3)10-11-50-24-13-22-14-25-33(39(48)32(22)29(45)17-24)30(46)18-41(5,6)37(25)31-21(4)12-27(43)35-36(31)38(47)26-15-23(42)16-28(44)34(26)40(35)49/h8,10,12-17,37,42-45,48H,7,9,11,18H2,1-6H3
4.3 InChlKey
YXPSAVVRDIWGPV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C2C(=C1C3C4=CC5=CC(=CC(=C5C(=C4C(=O)CC3(C)C)O)O)OCC=C(C)CCC=C(C)C)C(=O)C6=C(C2=O)C(=CC(=C6)O)O)O
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
7. 相关靶点
8. 相关疾病
