3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
-4.5660 1.1497 -1.0280 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9091 1.2216 -1.3145 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5617 -0.7147 -0.0625 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1917 0.6080 -0.5644 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0539 -0.7800 -0.3243 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6315 0.3815 0.4578 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6953 0.3332 -0.2565 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5197 1.7772 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4642 -1.7879 -0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6060 -2.1353 -0.0043 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0172 1.7460 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8699 -1.1506 -0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1538 0.3201 0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0179 0.8486 -2.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0802 -2.0689 -0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7979 -0.7872 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9150 1.5437 0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4904 -2.5673 1.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3035 -0.8579 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0512 0.4952 1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4111 1.3097 1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0162 0.4889 -0.0954 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3406 0.6265 2.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6950 -0.7719 1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1152 -0.6181 -1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4035 0.2605 1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7518 1.7411 1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9013 2.7379 -0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4528 -2.7080 -0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1560 -2.0490 -1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1208 -2.9158 -0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3144 1.9973 -0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4163 2.5455 0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3027 -1.2351 -1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5419 -1.6966 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9716 0.9046 -2.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4835 0.0640 -2.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4794 1.7984 -2.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1257 -2.1745 -1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6214 -2.9271 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7844 2.3399 0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4899 1.9074 1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9409 -3.5564 1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0000 -1.8795 2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5553 -2.6442 1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6839 -1.5414 0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5424 -1.2900 -1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3594 2.0789 -0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9111 2.2825 1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5645 0.7885 1.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0831 0.3183 0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5963 0.7429 3.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3827 2.0622 -1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 48 1 0 0 0 0
2 22 1 0 0 0 0
2 53 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 24 1 0 0 0 0
4 7 1 0 0 0 0
4 8 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 25 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 26 1 0 0 0 0
7 12 1 0 0 0 0
7 20 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 19 1 0 0 0 0
17 21 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 22 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 23 3 0 0 0 0
21 22 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,7R,8R,9S,13S,14S,17R)-17-ethynyl-7,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
4.2 InChl
InChI=1S/C21H30O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,15,17-19,22-23H,5-12H2,2-3H3/t13-,15+,17-,18+,19-,20+,21+/m1/s1
4.3 InChlKey
YLEUWNOTNJZCBN-XAAPQAIWSA-N
4.4 Canonical SMILES
CC1CC2=C(CCC(C2)O)C3C1C4CCC(C4(CC3)C)(C#C)O
4.5 lsomeric SMILES
C[C@@H]1CC2=C(CC[C@@H](C2)O)[C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C#C)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
