3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
4.6318 0.9535 0.9817 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3031 0.2204 -0.0885 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2441 0.4590 0.5265 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5765 -0.8029 -0.0615 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0812 -0.8953 0.2808 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7408 0.1780 0.1938 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4780 -1.9481 0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8886 -1.3340 0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5890 1.6831 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6247 0.4403 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0478 0.5916 2.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5836 -2.0061 -0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0791 1.5754 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0457 -2.1590 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1168 0.3950 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0829 0.4221 -1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7867 -0.8451 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9032 1.5601 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1928 -0.8895 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3609 0.6200 -2.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2994 1.5029 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9446 0.2787 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6551 -0.7629 -1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0307 -1.1409 1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4623 -2.7818 -0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1652 -2.3404 1.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2838 -1.4892 1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5823 -1.8384 -0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9232 1.8155 -1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8694 2.5984 0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9975 0.7057 2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4361 -0.2743 2.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5713 1.4762 2.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0717 -2.9634 -0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5166 -1.7750 -1.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4178 2.5102 -0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1086 -2.6080 0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5290 -2.8478 -0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4124 1.8915 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4539 2.5436 0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6964 -1.8521 -0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6065 0.7957 -3.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8744 2.4227 0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5782 -0.7095 -0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 39 1 0 0 0 0
2 22 1 0 0 0 0
2 44 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 23 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 2 0 0 0 0
10 15 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 20 3 0 0 0 0
17 19 1 0 0 0 0
18 21 2 0 0 0 0
18 40 1 0 0 0 0
19 22 2 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
21 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
4.2 InChl
InChI=1S/C20H22O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7-8,12,17-18,21-22H,4,6,9-11H2,2H3/t17-,18+,19+,20+/m1/s1
4.3 InChlKey
DUZHXWCAIBMQPI-FYQPLNBISA-N
4.4 Canonical SMILES
CC12CC=C3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O
4.5 lsomeric SMILES
C[C@]12CC=C3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O
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
