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
5.3423 1.5987 0.2300 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5109 1.7025 -0.4047 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3666 -0.8252 0.3639 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0251 0.7303 0.1207 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5283 -0.6558 -0.3369 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0767 -0.9108 0.0681 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1723 0.1570 -0.6191 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4846 0.6442 -0.3649 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1742 1.7969 -0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6190 -1.6041 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6699 1.5955 -0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9164 -0.7885 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5912 -2.3054 -0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9804 0.9639 1.6524 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3036 -0.0941 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8088 -2.5455 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7540 -1.3846 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2610 0.9237 -0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1216 -1.6083 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6177 0.6856 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0478 -0.5792 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7883 2.5032 0.7425 C 1 0 0 0 0 0 0 0 0 0 0 0
2.5643 -0.6956 -1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9802 -0.8285 1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2686 0.0226 -1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5371 0.7743 -1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3414 1.7559 -1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4734 2.8026 -0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6585 -2.5246 -0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4640 -1.8884 1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4350 1.8562 0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1358 2.3214 -0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5498 -1.2050 -0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5027 -0.8187 0.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2613 -3.0841 0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5798 -2.4007 -1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5957 0.2458 2.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9691 0.8960 2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3547 1.9641 1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7350 -2.7445 1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2237 -3.4441 -0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2457 1.4121 -0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9657 1.9206 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4562 -2.6009 0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4760 -1.7578 0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2110 1.8923 1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8787 3.0037 1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5204 3.2646 0.4601 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 20 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 1 0 0 0 0
15 18 2 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 2 0 0 0 0
18 20 1 0 0 0 0
18 43 1 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
20 21 2 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)-2-(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/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1/i2+1
4.3 InChlKey
CQOQDQWUFQDJMK-YKNJAOHRSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2O)CCC4=CC(=C(C=C34)OC)O
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)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
