3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
-5.5293 0.3497 -0.1452 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3742 -0.4666 -0.7568 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2509 -1.0465 1.5480 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1859 -0.3193 -0.0417 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4135 0.9138 0.4675 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0127 1.0446 -0.1388 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1887 -0.2383 0.1739 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2554 -0.1686 -0.4668 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4032 -1.5655 0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5227 -0.1027 0.7015 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9644 -1.5449 -0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4047 2.0574 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7652 1.4190 0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2933 2.2830 0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8876 1.2115 -0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3977 -0.3352 -1.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1430 -1.2548 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1810 2.2808 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2073 -0.4252 -1.9923 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3738 1.3384 -0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6338 -1.1367 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6689 -0.8960 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1627 0.2516 0.2426 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9173 -2.2432 0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3769 -0.5506 0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5107 -0.8556 -0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2747 0.8055 1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0982 1.1699 -1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0524 -0.2469 1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3648 -1.6273 1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8999 -2.4783 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4132 -0.3567 1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0040 -1.7109 -1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4318 -2.4048 0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1891 2.9028 0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3971 2.4313 -0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5062 1.7125 -0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1319 1.7899 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7252 3.1820 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4519 2.3699 1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8976 -1.2592 -1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4583 -0.2856 -2.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0124 0.5014 -1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0241 -1.1982 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8096 -2.2571 -0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6890 3.2279 0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9069 -1.4529 -2.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1824 -0.2818 -2.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5077 0.2495 -2.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7533 2.3189 -0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5760 1.2930 -1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8230 -1.3597 -1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1619 -1.9175 0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0892 0.4246 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0387 -2.1359 1.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0916 -2.9204 0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8383 -2.6684 0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1232 -1.2932 -1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0721 0.0577 -0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1837 -1.5773 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 25 1 0 0 0 0
2 22 2 0 0 0 0
3 25 2 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 27 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 29 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 22 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 18 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 18 2 0 0 0 0
15 20 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 21 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 23 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 23 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 24 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 26 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
4.2 InChl
InChI=1S/C23H34O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,17-21H,6-13H2,1-4H3/t17-,18-,19+,20-,21-,22-,23+/m0/s1
4.3 InChlKey
CRRKVZVYZQXICQ-RJJCNJEVSA-N
4.4 Canonical SMILES
CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C
4.5 lsomeric SMILES
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C
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
