3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 68 0 1 0 0 0 0 0999 V2000
1.9976 -0.1963 -0.1721 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7529 1.1799 -0.6801 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1651 -1.6896 -1.4874 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4961 -1.2385 -0.1894 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4516 -0.1452 0.1096 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8574 -0.9335 0.4377 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3868 0.4108 -0.1439 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9410 1.1657 -0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7734 -0.7745 -0.5816 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7758 -2.5311 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3430 1.5500 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7649 0.7886 0.4807 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6906 -2.2661 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8738 -2.0513 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1633 0.0816 1.6155 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2142 -1.7238 0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7431 -0.3763 0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3298 2.0586 -0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7938 2.2910 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0244 -0.2524 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6088 1.0832 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1363 -0.7514 -0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3490 -0.0250 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6495 -0.5801 -0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8546 0.1504 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3278 1.2678 -0.8866 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4726 -0.3050 0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4432 1.9443 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5880 0.3716 1.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0733 1.4963 0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6524 -1.2831 -1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7478 -0.8363 1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5443 0.2576 -1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9832 1.0655 -1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2375 1.9811 -0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6791 -0.6658 -1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1795 -3.3957 -0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8563 -2.7396 1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2841 1.8749 1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6702 2.4242 -0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6143 1.0046 1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3577 -2.5288 0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9678 -2.8965 -1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5086 -3.0006 0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0076 -2.1979 -0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2289 -0.8150 2.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5832 0.8732 1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0512 0.3869 2.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0967 -1.7196 1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9256 -2.5249 0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2206 1.9816 -1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7579 2.9382 0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1610 3.1564 -0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9370 2.4864 1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6936 -1.1036 -0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3501 -0.1255 0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2484 1.0369 -0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7380 -1.6513 -0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6338 -0.5153 -1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8428 1.6258 -1.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1011 -1.1787 1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8208 2.8204 -0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0784 0.0232 2.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9416 2.0233 1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 22 1 0 0 0 0
2 21 2 0 0 0 0
3 22 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 31 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 32 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 33 1 0 0 0 0
8 11 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 13 1 0 0 0 0
9 36 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 16 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 17 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 20 2 0 0 0 0
18 19 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 21 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 21 1 0 0 0 0
20 55 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 25 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 60 1 0 0 0 0
27 29 2 0 0 0 0
27 61 1 0 0 0 0
28 30 2 0 0 0 0
28 62 1 0 0 0 0
29 30 1 0 0 0 0
29 63 1 0 0 0 0
30 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-phenylpropanoate
4.2 InChl
InChI=1S/C27H34O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h2-6,17,21-25H,7-16H2,1H3/t21-,22+,23+,24-,25-,27-/m0/s1
4.3 InChlKey
UBWXUGDQUBIEIZ-QNTYDACNSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2OC(=O)CCC4=CC=CC=C4)CCC5=CC(=O)CCC35
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4=CC=CC=C4)CCC5=CC(=O)CC[C@H]35
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
