3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 63 0 0 0 0 0 0 0999 V2000
0.2005 2.7826 1.8137 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2006 2.7826 -1.8137 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1905 1.3141 2.4463 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1905 1.3142 -2.4463 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9771 -3.2352 -1.2306 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9771 -3.2352 1.2306 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6465 1.0802 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6465 1.0802 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6941 0.2358 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6941 0.2359 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9424 0.2578 0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9423 0.2578 -0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9951 -0.6197 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9952 -0.6197 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8048 1.9563 1.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8049 1.9564 -1.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7597 -1.4851 -0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7597 -1.4851 0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0635 1.1634 1.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0635 1.1634 -1.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5001 -0.6306 -1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5002 -0.6306 1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0138 1.9981 2.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0137 1.9981 -2.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5175 -1.4779 -1.5737 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5175 -1.4779 1.5737 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2790 -0.6848 0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2791 -0.6847 -0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7668 -2.3532 -1.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7669 -2.3532 1.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2717 -1.5531 0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2717 -1.5530 -0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0154 -2.3875 -0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0154 -2.3875 0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0740 3.6384 2.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0739 3.6384 -2.9205 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5645 -0.6860 -1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5644 -0.6862 1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1967 2.6593 2.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1967 2.6593 -2.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3238 -2.1366 -2.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3238 -2.1368 2.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5782 -0.0776 1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5782 -0.0775 -1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5720 -3.0117 -2.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5721 -3.0118 2.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2420 -1.5691 0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2420 -1.5690 -0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0637 1.9854 3.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0637 1.9856 -3.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2709 3.0690 3.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8672 4.3583 2.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8341 4.2222 3.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8672 4.3582 -2.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2708 3.0690 -3.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8341 4.2223 -3.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6244 -3.7391 -1.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6245 -3.7392 1.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 35 1 0 0 0 0
2 16 1 0 0 0 0
2 36 1 0 0 0 0
3 19 1 0 0 0 0
3 49 1 0 0 0 0
4 20 1 0 0 0 0
4 50 1 0 0 0 0
5 33 1 0 0 0 0
5 57 1 0 0 0 0
6 34 1 0 0 0 0
6 58 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 15 2 0 0 0 0
8 10 1 0 0 0 0
8 16 2 0 0 0 0
9 11 2 0 0 0 0
9 21 1 0 0 0 0
10 12 2 0 0 0 0
10 22 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
12 14 1 0 0 0 0
12 20 1 0 0 0 0
13 17 2 0 0 0 0
13 27 1 0 0 0 0
14 18 2 0 0 0 0
14 28 1 0 0 0 0
15 23 1 0 0 0 0
16 24 1 0 0 0 0
17 25 1 0 0 0 0
17 29 1 0 0 0 0
18 26 1 0 0 0 0
18 30 1 0 0 0 0
19 23 2 0 0 0 0
20 24 2 0 0 0 0
21 25 2 0 0 0 0
21 37 1 0 0 0 0
22 26 2 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
27 31 2 0 0 0 0
27 43 1 0 0 0 0
28 32 2 0 0 0 0
28 44 1 0 0 0 0
29 33 2 0 0 0 0
29 45 1 0 0 0 0
30 34 2 0 0 0 0
30 46 1 0 0 0 0
31 33 1 0 0 0 0
31 47 1 0 0 0 0
32 34 1 0 0 0 0
32 48 1 0 0 0 0
35 51 1 0 0 0 0
35 52 1 0 0 0 0
35 53 1 0 0 0 0
36 54 1 0 0 0 0
36 55 1 0 0 0 0
36 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-(4,7-dihydroxy-2-methoxyphenanthren-1-yl)-7-methoxyphenanthrene-2,5-diol
4.2 InChl
InChI=1S/C30H22O6/c1-35-25-13-23(33)27-19-9-5-17(31)11-15(19)3-7-21(27)29(25)30-22-8-4-16-12-18(32)6-10-20(16)28(22)24(34)14-26(30)36-2/h3-14,31-34H,1-2H3
4.3 InChlKey
RBVCTUJCRSUBKB-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C3=C(C=C2)C=C(C=C3)O)C(=C1)O)C4=C(C=C(C5=C4C=CC6=C5C=CC(=C6)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
7. 相关靶点
8. 相关疾病
