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
0.3155 -3.1161 -1.5807 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6074 -2.8649 2.1072 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6066 -1.3595 -2.3270 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3337 1.8664 -1.1317 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0044 2.4859 -1.1568 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1693 3.4641 1.0643 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0409 -0.3526 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7926 0.6300 1.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0451 -1.2797 -0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2963 -0.3655 -0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5045 1.9585 0.9964 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5429 -0.5321 0.6218 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7114 -1.3655 1.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0378 -1.3854 2.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2299 -1.3091 0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2048 -1.2190 1.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3349 0.6131 -0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9574 1.7467 0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6877 0.2824 0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9944 -0.0375 0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2850 -0.5324 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2675 -2.2085 -1.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4073 -2.1029 1.6088 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6435 -2.1298 2.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4888 -1.3099 -1.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4857 -2.2205 -1.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5418 1.3800 -0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9088 2.7051 1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6964 0.4665 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1024 0.6955 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9280 1.7713 -0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6493 2.1156 -1.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2479 2.5376 0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6415 1.4178 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6493 -4.0216 -2.6299 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7519 3.5760 -2.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7325 0.8608 1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1567 0.1813 2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4125 2.5861 1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0255 2.4929 0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1662 -2.3267 3.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0387 -0.5715 3.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1307 -1.1014 2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3126 -2.1177 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1041 0.0246 -0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7882 -2.7465 3.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7087 -2.9091 -2.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5959 3.5809 1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0877 -0.4025 -0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1038 0.4264 0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4624 2.9573 -1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6877 1.2710 -0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2911 -3.3449 2.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5376 -2.0783 -2.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4544 2.6310 -1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2195 -4.6717 -2.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4846 -4.6743 -2.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8163 -3.5001 -3.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7207 4.1717 1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7203 4.0268 -2.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3156 3.2350 -2.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1491 4.3540 -1.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 35 1 0 0 0 0
2 23 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 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 9 1 0 0 0 0
7 10 2 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 22 2 0 0 0 0
10 17 1 0 0 0 0
10 25 1 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 16 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 23 2 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 18 2 0 0 0 0
17 29 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 26 1 0 0 0 0
23 24 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 32 2 0 0 0 0
28 33 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 31 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-1-yl)-7-methoxy-9,10-dihydrophenanthrene-2,5-diol
4.2 InChl
InChI=1S/C30H26O6/c1-35-19-10-17-4-3-16-11-24(32)23(13-22(16)28(17)25(33)12-19)30-21-7-5-15-9-18(31)6-8-20(15)29(21)26(34)14-27(30)36-2/h6,8-14,31-34H,3-5,7H2,1-2H3
4.3 InChlKey
BVWKDZRPXWXQGK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C3=CC(=C(C=C3CC2)O)C4=C(C=C(C5=C4CCC6=C5C=CC(=C6)O)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
