3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
-5.3705 0.7551 0.6519 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1093 1.5504 -0.0042 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3874 -0.8812 -0.0727 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1813 -0.3882 0.5969 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4084 0.7972 -0.0221 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8805 0.6824 0.1320 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3139 -0.6718 -0.3618 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5853 -0.2197 -0.0311 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5623 -1.7392 0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9282 0.8796 -1.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0464 -1.8170 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3319 0.2630 -1.4614 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1426 1.8302 -0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2232 -0.2990 2.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2091 -0.7184 -0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3215 1.8344 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9664 0.4714 -0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9000 -1.9422 -0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3691 0.4065 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2943 -1.9924 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0288 -0.8186 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3887 2.0174 1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7170 1.7249 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6676 0.7643 1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5224 -0.7731 -1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1579 -1.1527 -0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7708 -1.9375 -0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0392 -2.5587 0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2954 0.3327 -2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9595 1.9200 -1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7984 -1.8085 1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7225 -2.7914 -0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0807 0.9893 -1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3532 -0.5825 -2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5944 2.7961 -0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2090 1.7220 -1.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8785 -1.0728 2.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2327 -0.4292 2.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5985 0.6718 2.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3845 2.2112 0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8618 2.5353 -0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9322 1.6185 0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3676 -2.8827 -0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7910 -2.9583 -0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6643 -1.8130 -0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8053 3.0256 1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1303 1.3700 1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4849 2.0592 1.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 42 1 0 0 0 0
2 19 1 0 0 0 0
2 22 1 0 0 0 0
3 21 1 0 0 0 0
3 45 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 24 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 25 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 43 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
4.2 InChl
InChI=1S/C19H26O3/c1-19-10-9-12-11-5-7-16(20)18(22-2)14(11)4-3-13(12)15(19)6-8-17(19)21/h5,7,12-13,15,17,20-21H,3-4,6,8-10H2,1-2H3
4.3 InChlKey
BCWZIZLVBYHFES-UHFFFAOYSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4OC)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
