3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 69 0 0 0 0 0 0 0999 V2000
0.6801 0.7339 -3.3506 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7518 2.9965 -0.4792 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6474 -0.7244 1.9715 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1422 -1.6741 1.0390 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3258 -0.2801 2.3153 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6439 -4.1295 -0.7314 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8741 0.3566 1.5572 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6385 0.2932 -0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7854 0.3778 -2.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1597 0.2608 -2.8471 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2258 0.8965 -1.9548 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8456 0.1251 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1196 0.4027 -0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2262 0.5385 -1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0926 0.6413 -0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3379 0.3891 -0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8779 -0.4879 -0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6637 0.5119 -3.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3882 0.5953 -2.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1638 -0.3432 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6407 0.9745 0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5533 1.9144 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7938 -0.3151 1.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8135 2.0970 0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2799 0.2789 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3835 -1.7601 -0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1966 -0.1504 1.5677 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9011 -1.5341 0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9559 -0.4513 2.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9044 1.2394 1.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2498 3.3962 0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1383 -2.9061 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3977 -2.7932 0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3260 2.5365 1.5077 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4983 3.6154 1.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2481 -1.6375 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1658 -0.7250 3.6619 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4748 -5.2594 -0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1862 0.7466 -3.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3768 -0.8043 -2.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2149 0.6691 -2.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1128 1.9881 -1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1563 0.4059 0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7972 0.5525 -4.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2512 0.5159 -0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4029 -1.9042 -1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8431 -0.8070 3.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6502 4.2789 0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0267 -3.6541 0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2960 2.7404 1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8231 4.6254 1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3661 0.7531 -4.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7967 3.6116 0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8308 -0.9956 2.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6502 0.7896 1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1782 -1.5453 0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1701 -0.8194 -0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2964 -2.5840 -0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1645 -0.7644 4.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5792 -0.0147 4.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7575 -1.7405 3.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4003 -5.2248 -1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9245 -6.1480 -0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6639 -5.3775 0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 52 1 0 0 0 0
2 22 1 0 0 0 0
2 53 1 0 0 0 0
3 23 1 0 0 0 0
3 54 1 0 0 0 0
4 28 1 0 0 0 0
4 36 1 0 0 0 0
5 27 1 0 0 0 0
5 37 1 0 0 0 0
6 32 1 0 0 0 0
6 38 1 0 0 0 0
7 30 1 0 0 0 0
7 55 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 16 2 0 0 0 0
9 10 1 0 0 0 0
9 18 2 0 0 0 0
10 11 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 13 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 13 2 0 0 0 0
12 23 1 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 19 2 0 0 0 0
15 17 1 0 0 0 0
15 22 2 0 0 0 0
16 43 1 0 0 0 0
17 20 2 0 0 0 0
17 26 1 0 0 0 0
18 19 1 0 0 0 0
18 44 1 0 0 0 0
20 21 1 0 0 0 0
20 28 1 0 0 0 0
21 24 2 0 0 0 0
21 30 1 0 0 0 0
22 24 1 0 0 0 0
23 29 2 0 0 0 0
24 31 1 0 0 0 0
25 27 2 0 0 0 0
25 45 1 0 0 0 0
26 32 2 0 0 0 0
26 46 1 0 0 0 0
27 29 1 0 0 0 0
28 33 2 0 0 0 0
29 47 1 0 0 0 0
30 34 2 0 0 0 0
31 35 2 0 0 0 0
31 48 1 0 0 0 0
32 33 1 0 0 0 0
33 49 1 0 0 0 0
34 35 1 0 0 0 0
34 50 1 0 0 0 0
35 51 1 0 0 0 0
36 56 1 0 0 0 0
36 57 1 0 0 0 0
36 58 1 0 0 0 0
37 59 1 0 0 0 0
37 60 1 0 0 0 0
37 61 1 0 0 0 0
38 62 1 0 0 0 0
38 63 1 0 0 0 0
38 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-(2,5-dihydroxy-7-methoxy-9,10-dihydrophenanthren-3-yl)-5,7-dimethoxyphenanthrene-4,10-diol
4.2 InChl
InChI=1S/C31H26O7/c1-36-17-9-16-8-7-15-10-24(33)21(14-20(15)27(16)25(34)12-17)28-22-11-18(37-2)13-26(38-3)30(22)29-19(31(28)35)5-4-6-23(29)32/h4-6,9-14,32-35H,7-8H2,1-3H3
4.3 InChlKey
ALOLYPRPZCCYEC-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C3=CC(=C(C=C3CC2)O)C4=C(C5=C(C(=CC=C5)O)C6=C4C=C(C=C6OC)OC)O)C(=C1)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
