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
4.4202 1.5620 2.1467 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1267 2.9965 -2.0319 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0288 3.1568 1.6717 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4439 -1.9184 1.2482 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9838 -3.0799 -1.4890 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0781 -2.7286 1.5088 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7665 0.5038 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4968 -0.4643 -1.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7548 1.3820 0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0541 0.5539 0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2736 -1.7677 -1.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8431 0.5063 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1058 1.3558 -1.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4694 1.3367 -2.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5585 1.3738 -0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1069 -0.3726 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5740 1.1023 -1.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7339 -1.5044 -0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9271 -0.3643 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2674 -0.0888 -0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5539 0.5445 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8283 2.1835 -1.4979 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2644 1.4834 1.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0975 2.1733 -2.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9950 2.2974 1.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2465 2.3447 1.8444 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6909 -1.4732 0.9154 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7006 -2.4149 -1.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4770 -0.1774 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3193 -0.8758 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7431 -2.2624 1.3892 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0483 -2.2001 -1.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0557 -1.9616 1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4361 -1.0808 -0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4974 0.7700 3.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8556 -2.8914 0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4406 -0.7353 -1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7912 0.0185 -2.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1580 -2.3796 -2.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8619 -2.3385 -0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6644 2.2834 -2.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4779 0.5391 -2.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5244 0.9592 -1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6833 1.9825 -0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3024 -0.0184 1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3144 2.8022 -2.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4281 3.0502 2.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3994 -3.2924 -1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8626 0.6984 0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3469 -0.6409 -0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5312 -3.1206 2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4865 -0.8901 -0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2506 3.4797 -2.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8068 3.0258 1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2712 -0.2798 3.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8095 1.1530 4.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5172 0.8347 3.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8640 -2.7741 -1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7131 -3.4362 2.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8195 -3.0436 0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3885 -3.8438 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8560 -2.5508 -0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 35 1 0 0 0 0
2 22 1 0 0 0 0
2 53 1 0 0 0 0
3 25 1 0 0 0 0
3 54 1 0 0 0 0
4 27 1 0 0 0 0
4 36 1 0 0 0 0
5 32 1 0 0 0 0
5 58 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 9 2 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 15 1 0 0 0 0
9 25 1 0 0 0 0
10 16 1 0 0 0 0
10 23 2 0 0 0 0
11 18 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 13 1 0 0 0 0
12 19 1 0 0 0 0
12 21 2 0 0 0 0
13 14 1 0 0 0 0
13 24 2 0 0 0 0
14 17 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 21 1 0 0 0 0
15 22 2 0 0 0 0
16 18 2 0 0 0 0
16 29 1 0 0 0 0
17 20 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 28 1 0 0 0 0
19 20 2 0 0 0 0
19 27 1 0 0 0 0
20 30 1 0 0 0 0
21 45 1 0 0 0 0
22 24 1 0 0 0 0
23 26 1 0 0 0 0
24 46 1 0 0 0 0
25 26 2 0 0 0 0
26 47 1 0 0 0 0
27 31 2 0 0 0 0
28 32 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 33 1 0 0 0 0
31 51 1 0 0 0 0
32 34 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 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-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-5-methoxy-9,10-dihydrophenanthrene-2,7-diol
4.2 InChl
InChI=1S/C30H26O6/c1-35-26-12-19(32)10-17-4-3-16-11-24(33)23(13-22(16)28(17)26)29-21-7-5-15-9-18(31)6-8-20(15)30(21)27(36-2)14-25(29)34/h6,8-14,31-34H,3-5,7H2,1-2H3
4.3 InChlKey
HQFURZDOSPYSTB-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1C3=CC(=C(C=C3CC2)O)C4=C5CCC6=C(C5=C(C=C4O)OC)C=CC(=C6)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
