3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 67 0 0 0 0 0 0 0999 V2000
-0.1842 -2.8138 -1.8282 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1842 -2.8138 1.8282 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2032 -1.2601 -2.4567 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2032 -1.2601 2.4566 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0140 3.1946 1.2300 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0140 3.1946 -1.2300 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6855 -0.2641 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6855 -0.2642 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6407 -1.1106 -0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6407 -1.1105 0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4872 0.6598 1.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4873 0.6598 -1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9415 -0.3073 -0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9415 -0.3073 0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2730 1.9596 1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2730 1.9596 -1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0312 0.5844 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0313 0.5844 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7138 1.6887 0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7138 1.6887 -0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8158 -1.9859 -1.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8158 -1.9858 1.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0859 -1.1958 -1.6748 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0859 -1.1958 1.6749 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0351 -2.0252 -2.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0351 -2.0252 2.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3841 0.3812 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3840 0.3812 0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7155 2.5670 1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7155 2.5670 -1.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0447 2.3457 0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0448 2.3456 -0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3789 1.2519 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3789 1.2519 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1036 -3.6700 -2.9313 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1036 -3.6700 2.9312 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4410 0.9399 1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8221 0.1347 2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8222 0.1348 -2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4410 0.9399 -1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2114 2.5359 1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8285 2.5690 0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2114 2.5360 -1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8285 2.5690 -0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2231 -2.6740 -2.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2230 -2.6741 2.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7288 -0.4751 -1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7287 -0.4751 1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4491 3.4228 1.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4491 3.4228 -1.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4166 1.0625 -0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4166 1.0626 0.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0973 -1.9323 -3.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0973 -1.9322 3.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7997 -4.2592 -3.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8992 -4.3848 -2.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3047 -3.1008 -3.8454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7997 -4.2593 3.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8993 -4.3849 2.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3047 -3.1008 3.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6029 3.8946 1.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6029 3.8946 -1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 35 1 0 0 0 0
2 22 1 0 0 0 0
2 36 1 0 0 0 0
3 23 1 0 0 0 0
3 53 1 0 0 0 0
4 24 1 0 0 0 0
4 54 1 0 0 0 0
5 31 1 0 0 0 0
5 61 1 0 0 0 0
6 32 1 0 0 0 0
6 62 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 13 2 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 14 2 0 0 0 0
9 10 1 0 0 0 0
9 21 2 0 0 0 0
10 22 2 0 0 0 0
11 15 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 16 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 17 1 0 0 0 0
13 23 1 0 0 0 0
14 18 1 0 0 0 0
14 24 1 0 0 0 0
15 19 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 20 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 2 0 0 0 0
17 27 1 0 0 0 0
18 20 2 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
20 30 1 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
23 25 2 0 0 0 0
24 26 2 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
27 33 2 0 0 0 0
27 47 1 0 0 0 0
28 34 2 0 0 0 0
28 48 1 0 0 0 0
29 31 2 0 0 0 0
29 49 1 0 0 0 0
30 32 2 0 0 0 0
30 50 1 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
33 51 1 0 0 0 0
34 52 1 0 0 0 0
35 55 1 0 0 0 0
35 56 1 0 0 0 0
35 57 1 0 0 0 0
36 58 1 0 0 0 0
36 59 1 0 0 0 0
36 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-(4,7-dihydroxy-2-methoxy-9,10-dihydrophenanthren-1-yl)-7-methoxy-9,10-dihydrophenanthrene-2,5-diol
4.2 InChl
InChI=1S/C30H26O6/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/h5-6,9-14,31-34H,3-4,7-8H2,1-2H3
4.3 InChlKey
RMPVPCOAQGDYKB-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C3=C(CC2)C=C(C=C3)O)C(=C1)O)C4=C(C=C(C5=C4CCC6=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
