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
-5.4594 -0.8659 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1177 1.5436 -0.0061 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4050 -0.8807 0.1250 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3579 0.6488 -0.3978 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0938 -0.4542 0.3915 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8637 0.6526 -0.0798 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2639 -0.7129 -0.5390 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5770 -1.8025 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1946 1.9003 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0483 -1.9094 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1100 1.7857 -0.7777 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5153 -0.0872 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6307 1.3875 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2464 -0.7529 -0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0171 -0.3547 1.9264 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3427 1.8054 -0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9931 0.4442 -0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9420 -1.9738 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3888 0.3913 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3295 -2.0118 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0529 -0.8296 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3136 2.0760 1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4527 0.4348 -1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7179 0.7755 1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3960 -0.7823 -1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8349 -1.9438 -1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0638 -2.6244 0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9705 2.7001 -0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0450 2.3008 0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7989 -2.0109 1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7376 -2.8459 -0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5638 2.7586 -0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1515 1.6510 -1.8663 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9512 1.4804 -1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3283 1.8954 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9975 -0.4522 2.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4212 0.5902 2.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6138 -1.1514 2.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3723 2.2356 0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9048 2.4721 -0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4200 -2.9222 -0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8373 -2.9716 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7534 0.0271 0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0255 1.4589 1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3737 2.1429 1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7309 3.0818 1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 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 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 15 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 14 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 17 2 0 0 0 0
14 18 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 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 1 0 0 0 0
18 20 2 0 0 0 0
18 41 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 42 1 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-4-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
4.2 InChl
InChI=1S/C19H24O3/c1-19-10-9-12-11-5-7-16(20)18(22-2)14(11)4-3-13(12)15(19)6-8-17(19)21/h5,7,12-13,15,20H,3-4,6,8-10H2,1-2H3/t12-,13-,15+,19+/m1/s1
4.3 InChlKey
PUEXVLNGOBYUEW-BFDPJXHCSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4OC)O
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4OC)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
