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
-5.2104 -1.5958 -0.2972 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4996 -1.6987 -0.4209 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3612 0.8453 0.2849 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5411 0.6279 -0.2621 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0010 -0.7470 0.2662 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0864 0.9058 0.1125 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1911 -0.1698 -0.5781 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1904 -1.8188 -0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6417 1.5849 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6774 -1.6083 -0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6158 2.2952 -0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4702 -0.6412 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9226 0.8082 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9431 -0.9400 1.7928 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2890 0.0902 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7957 2.5493 0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7413 1.3881 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2464 -0.9279 -0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1123 1.6202 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6062 -0.6815 -0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0392 0.5912 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8002 -2.4772 0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5888 0.6170 -1.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9681 0.8410 1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3082 -0.0489 -1.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4132 -1.8013 -1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4733 -2.8198 -0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6101 2.5399 -0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5839 1.8001 1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4071 -1.8603 0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1624 -2.3368 -0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2794 3.0773 0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6300 2.3740 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2601 1.0318 -1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7152 1.0019 0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9269 -0.8785 2.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5521 -0.2056 2.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3388 -1.9263 2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7447 2.7682 1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1972 3.4402 -0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9481 -1.9312 -0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4491 2.6188 0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4721 1.7827 0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5295 -3.2416 0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8987 -2.9739 1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2353 -1.8503 1.5203 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
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,13S,14S)-3-hydroxy-2-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
4.3 InChlKey
WHEUWNKSCXYKBU-QPWUGHHJSA-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)OC)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
