3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
5.5622 0.7443 0.5330 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1192 -1.5510 0.0410 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4124 0.8688 0.1958 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1171 0.4658 0.2533 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3447 -0.6459 -0.4850 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8563 -0.6428 -0.1371 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2435 0.7210 -0.5789 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5406 0.1527 -0.2458 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5568 1.8188 -0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1740 -1.8975 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0352 1.9135 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6257 -1.3851 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0905 -1.7769 -0.8209 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0586 0.3808 1.8001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2628 0.7554 -0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3507 -1.8030 -0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0045 -0.4441 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9618 1.9738 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3968 -0.3961 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3463 2.0072 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0636 0.8226 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2871 -2.0823 1.3518 C 1 0 0 0 0 0 0 0 0 0 0 0
2.4193 -0.4639 -1.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7328 -0.7683 0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3557 0.7967 -1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6682 0.4887 -1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7579 1.9663 -1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0583 2.6419 0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0342 -2.6595 -0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9127 -2.3502 0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8192 1.9991 1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7036 2.8549 -0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1862 -1.7626 -1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1477 -1.7373 0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5533 -2.7488 -0.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1061 -1.6385 -1.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4735 -0.5564 2.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0406 0.4611 2.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6352 1.1964 2.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3566 -2.2331 0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9249 -2.4720 -0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4140 0.4249 0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4452 2.9241 -0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8497 2.9691 -0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6963 1.7985 0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3438 -2.1053 1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0228 -1.4888 1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6633 -3.1050 1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 42 1 0 0 0 0
2 19 1 0 0 0 0
2 22 1 0 0 0 0
3 21 1 0 0 0 0
3 45 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 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 23 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 24 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 25 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 43 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
M ISO 1 22 13
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,13S,14S,17S)-4-(113C)methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
4.2 InChl
InChI=1S/C19H26O3/c1-19-10-9-12-11-5-7-16(20)18(22-2)14(11)4-3-13(12)15(19)6-8-17(19)21/h5,7,12-13,15,17,20-21H,3-4,6,8-10H2,1-2H3/t12-,13-,15+,17+,19+/m1/s1/i2+1
4.3 InChlKey
BCWZIZLVBYHFES-XKNIGZFMSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4OC)O
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4O[13CH3])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
