3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 65 0 1 0 0 0 0 0999 V2000
1.2234 2.3164 -0.5928 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6594 2.0601 -0.1647 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3255 -3.1553 -0.6802 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4926 -2.3017 -1.8858 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0661 3.9400 0.8180 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5760 -0.3355 0.6660 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9570 0.9709 1.9786 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8245 -0.1599 0.3248 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8653 -1.3964 0.2177 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3068 -0.4895 0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4640 -2.3616 -0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1782 0.9605 1.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7253 -1.8893 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9820 -2.2777 -1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4434 -0.9330 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8851 1.4416 0.4883 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7078 -2.1501 1.5622 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0027 0.3391 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2392 0.5643 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5693 -0.4188 2.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 -1.9483 -0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3669 0.7367 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2528 -0.0906 -1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8250 -1.4888 -1.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6440 0.2360 -1.4877 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0231 3.3694 -0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5249 0.6898 -0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5940 1.3129 -2.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8680 3.7429 -1.4436 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3329 -0.0607 1.7706 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2947 -1.2233 2.7156 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8912 0.2378 -0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2166 -3.3996 -0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0060 -2.1805 -1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9363 0.5893 2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9011 1.7627 1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8055 -1.9183 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5503 -2.6590 0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2041 -1.5500 -1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3511 -3.2429 -1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3336 2.0120 1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9930 -2.9772 1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6387 -2.6031 1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3390 -1.4984 2.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1605 0.5465 -1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2889 0.3780 0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9989 1.5794 0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4470 0.5975 2.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5968 -0.7253 2.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9034 -1.0710 2.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1247 -0.6469 -1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9017 2.6122 -0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1556 1.6173 0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5421 0.8768 -0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5937 1.4738 -2.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9374 1.0148 -3.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2456 2.2788 -2.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2290 4.0591 -2.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4890 2.8931 -1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5244 4.5742 -1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8960 -0.9925 3.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7130 -2.1087 2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2655 -1.4082 3.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 26 1 0 0 0 0
2 22 1 0 0 0 0
2 52 1 0 0 0 0
3 21 2 0 0 0 0
4 24 2 0 0 0 0
5 26 2 0 0 0 0
6 27 1 0 0 0 0
6 30 1 0 0 0 0
7 30 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
10 13 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 16 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 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 21 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 22 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 24 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
25 51 1 0 0 0 0
26 29 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
30 31 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(4bS,8aS,10R)-10-acetyloxy-1-hydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate
4.2 InChl
InChI=1S/C24H32O7/c1-12(11-30-13(2)25)17-20(27)18-15(31-14(3)26)10-16-23(4,5)8-7-9-24(16,6)19(18)22(29)21(17)28/h12,15-16,27H,7-11H2,1-6H3/t12?,15-,16+,24+/m1/s1
4.3 InChlKey
DPCAYMPTUWTOLE-IASILQIZSA-N
4.4 Canonical SMILES
CC(COC(=O)C)C1=C(C2=C(C(=O)C1=O)C3(CCCC(C3CC2OC(=O)C)(C)C)C)O
4.5 lsomeric SMILES
CC(COC(=O)C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3C[C@H]2OC(=O)C)(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
