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
1.5052 0.5209 -1.3519 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3409 -2.9563 1.6706 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4294 -2.9902 -2.0479 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8589 0.7286 2.0607 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0392 2.6534 1.0495 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2118 3.4120 -1.4060 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1752 -0.2118 0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4437 -1.0432 1.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6627 -0.5435 -0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8576 -1.4170 -1.7213 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2188 -1.5096 -2.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7956 -0.9797 2.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9297 -0.1563 -2.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3573 0.4420 2.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7949 0.2918 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9177 0.4729 -0.9961 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2193 0.7333 -0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9569 -1.2290 0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3461 -1.3148 -0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3017 1.0462 0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9093 -0.3181 -0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3834 -0.5037 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4890 -1.9658 1.8199 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2478 -2.0547 1.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8164 -2.2394 -2.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5633 -2.1844 -1.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8200 0.9111 1.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9946 1.2766 -0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1996 1.3333 -1.4855 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2930 1.9551 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9873 1.8843 0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9038 1.6979 1.5096 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2422 2.5401 -1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1996 2.2260 -1.8825 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7413 -3.7537 2.7827 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9644 3.2458 2.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1317 -1.8628 -3.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8107 -2.2495 -1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4728 -1.6596 1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7309 -1.3240 3.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9587 -0.2980 -2.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4343 0.5327 -3.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3894 0.4167 2.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7791 1.0839 2.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1408 0.1937 0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7833 -2.5815 2.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9940 -2.9197 -3.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8422 1.4256 -1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4677 1.0863 -2.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1053 2.1996 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8618 2.1362 2.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1635 2.6623 -2.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7170 1.4294 -1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0862 -3.5204 -2.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0692 1.2387 2.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1003 -4.4116 3.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9284 -3.1436 3.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5865 -4.4039 2.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8548 3.5113 -0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8812 3.8274 2.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1269 3.9478 2.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9435 2.4863 3.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 53 1 0 0 0 0
2 24 1 0 0 0 0
2 35 1 0 0 0 0
3 26 1 0 0 0 0
3 54 1 0 0 0 0
4 27 1 0 0 0 0
4 55 1 0 0 0 0
5 31 1 0 0 0 0
5 36 1 0 0 0 0
6 33 1 0 0 0 0
6 59 1 0 0 0 0
7 8 1 0 0 0 0
7 17 1 0 0 0 0
7 21 2 0 0 0 0
8 12 1 0 0 0 0
8 23 2 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 22 2 0 0 0 0
10 11 1 0 0 0 0
10 25 2 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 16 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 20 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 16 2 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 20 2 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
18 24 2 0 0 0 0
19 22 1 0 0 0 0
19 26 2 0 0 0 0
20 30 1 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
23 46 1 0 0 0 0
25 26 1 0 0 0 0
25 47 1 0 0 0 0
27 32 2 0 0 0 0
28 31 2 0 0 0 0
28 48 1 0 0 0 0
29 34 2 0 0 0 0
29 49 1 0 0 0 0
30 33 2 0 0 0 0
30 50 1 0 0 0 0
31 32 1 0 0 0 0
32 51 1 0 0 0 0
33 34 1 0 0 0 0
34 52 1 0 0 0 0
35 56 1 0 0 0 0
35 57 1 0 0 0 0
35 58 1 0 0 0 0
36 60 1 0 0 0 0
36 61 1 0 0 0 0
36 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(4,7-dihydroxy-2-methoxy-9,10-dihydrophenanthren-3-yl)-7-methoxy-9,10-dihydrophenanthrene-2,5-diol
4.2 InChl
InChI=1S/C30H26O6/c1-35-20-10-17-5-4-16-11-24(32)23(14-22(16)27(17)25(33)13-20)29-26(36-2)12-18-6-3-15-9-19(31)7-8-21(15)28(18)30(29)34/h7-14,31-34H,3-6H2,1-2H3
4.3 InChlKey
FRNODSBMQDXGBL-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C3=CC(=C(C=C3CC2)O)C4=C(C=C5CCC6=C(C5=C4O)C=CC(=C6)O)OC)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
