3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
-5.2103 -1.5954 -0.2981 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4997 -1.6989 -0.4205 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3610 0.8453 0.2851 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5412 0.6281 -0.2620 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0009 -0.7472 0.2660 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0863 0.9057 0.1121 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1911 -0.1698 -0.5785 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1905 -1.8187 -0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6415 1.5848 0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6774 -1.6084 -0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6158 2.2951 -0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4701 -0.6412 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9225 0.8084 -0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9426 -0.9406 1.7926 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2890 0.0901 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7958 2.5493 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7412 1.3882 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2463 -0.9279 -0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1123 1.6203 0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6061 -0.6815 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0391 0.5912 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7999 -2.4768 0.7365 C 1 0 0 0 0 0 0 0 0 0 0 0
-2.5894 0.6176 -1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9679 0.8409 1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3081 -0.0488 -1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4135 -1.8006 -1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4735 -2.8198 -0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6103 2.5400 -0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5829 1.7995 1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1626 -2.3366 -0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4070 -1.8607 0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2794 3.0772 0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6300 2.3738 -1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2610 1.0328 -1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7146 1.0014 0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9262 -0.8789 2.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3379 -1.9271 2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5516 -0.2067 2.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7448 2.7682 1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1972 3.4402 -0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9479 -1.9313 -0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4491 2.6190 0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4720 1.7828 0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2350 -1.8497 1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8983 -2.9734 1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5293 -3.2414 0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 20 1 0 0 0 0
2 22 1 0 0 0 0
3 21 1 0 0 0 0
3 43 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 23 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 24 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 16 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 17 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
19 21 1 0 0 0 0
19 42 1 0 0 0 0
20 21 2 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 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)-3-hydroxy-2-(113C)methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
4.2 InChl
InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1/i2+1
4.3 InChlKey
WHEUWNKSCXYKBU-IQEHBMMRSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2=O)CCC4=CC(=C(C=C34)OC)O
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)O[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
