3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 71 0 1 0 0 0 0 0999 V2000
0.5144 2.3374 -0.3365 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2545 -2.9586 -0.6914 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9074 0.8498 -2.8821 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0635 0.2828 0.1615 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8893 -0.4784 -1.6726 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3289 -0.9960 0.0230 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5812 0.1105 0.6035 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4163 0.3855 0.3179 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7355 -0.9858 0.6334 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8834 0.4675 0.8964 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8910 -0.2138 -0.1480 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7294 -0.7362 0.3542 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5322 -2.2495 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5265 1.5921 0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9629 -1.7564 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0846 1.4268 0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6010 1.7909 0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6378 -2.0880 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0564 -2.0898 0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1622 0.4376 0.3825 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0704 -0.5986 -1.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7692 0.0737 2.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8731 0.4283 2.4464 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8982 1.9099 -0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7354 0.7343 -1.4736 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4130 0.0416 -0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0084 1.9623 0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7251 0.3240 0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9303 -0.0110 -0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2963 0.0071 -0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4524 -0.8246 -1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4982 0.4279 -0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6621 -1.1596 1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7739 0.0847 -1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6893 -0.7481 0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2547 -3.0344 -0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4578 -2.6728 1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5086 1.7665 1.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9111 2.5017 0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6319 -2.1254 0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3279 -2.1481 -1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0265 2.6639 0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5576 1.8539 1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6150 -2.8972 0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0240 -2.3261 1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3316 0.1156 1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1777 -0.7232 -1.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7420 -1.4130 -1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2893 -0.8303 2.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1828 0.1062 2.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3389 0.9338 2.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8960 0.4073 2.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3895 1.3152 2.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3608 -0.4488 2.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4369 2.8453 -1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9707 1.9843 -1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7294 0.7778 -1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3948 -1.0293 -0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4055 0.5578 -1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8058 2.3478 -0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2803 2.3230 1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9433 2.4395 0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4472 0.0956 -3.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7724 -0.2779 1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8020 1.3821 0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1170 0.2846 0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3699 0.6031 -1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3735 -1.0606 -0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 18 2 0 0 0 0
3 25 1 0 0 0 0
3 63 1 0 0 0 0
4 29 1 0 0 0 0
4 30 1 0 0 0 0
5 29 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 31 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 32 1 0 0 0 0
9 18 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
10 23 1 0 0 0 0
11 15 1 0 0 0 0
11 20 1 0 0 0 0
11 34 1 0 0 0 0
12 19 1 0 0 0 0
12 21 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
17 24 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 26 1 0 0 0 0
20 27 1 0 0 0 0
20 46 1 0 0 0 0
21 25 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 25 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
26 28 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 29 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
4.2 InChl
InChI=1S/C25H38O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-19,23,26H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,23+,24+,25-/m1/s1
4.3 InChlKey
PMCNWQOSYVVSNW-YPFJJNLTSA-N
4.4 Canonical SMILES
CC(CCC(=O)OC)C1CCC2C1(C(=O)CC3C2C(=O)CC4C3(CCC(C4)O)C)C
4.5 lsomeric SMILES
C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)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
