3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 1 0 0 0 0 0999 V2000
3.9088 -0.9625 1.1021 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8215 -2.5177 1.1872 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6453 -0.0777 0.0516 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6033 -0.1936 -0.9062 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8118 -0.0383 0.0082 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7892 1.1021 -0.5917 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8743 0.9933 0.6599 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0021 1.3971 0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9085 2.1492 -0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0311 -0.2925 0.7623 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8058 -1.4879 -0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9352 -1.0446 0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3525 -0.2923 0.0279 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1007 -0.1649 -2.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9042 -1.5066 0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0242 2.2676 0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0978 1.0042 0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1947 -1.4943 0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4566 2.1288 0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2401 -0.4051 -1.5081 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6460 -1.4948 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5526 0.9909 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2680 -0.1318 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0670 0.0713 -1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1880 1.4091 -1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5565 0.9536 1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9934 1.7718 0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8724 1.5268 1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5863 3.0410 0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3013 2.4933 -1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2007 -0.3725 1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4825 -2.3482 -0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1779 -1.6790 -1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9285 -1.9053 -0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9227 -0.6923 0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2595 -0.0985 -3.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7701 0.6779 -2.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6625 -1.0754 -2.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3531 3.0751 0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2015 2.6284 1.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2107 -1.4752 1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7318 -2.4475 0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0292 3.0282 0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2009 -0.2327 -2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5486 0.3253 -1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9176 -1.4050 -1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2255 -2.1982 0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6882 -1.8607 -0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0714 1.9429 0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7521 -0.7797 -1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6956 1.0061 -1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1605 0.1071 -1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 12 1 0 0 0 0
2 15 2 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 25 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 31 1 0 0 0 0
11 15 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 20 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
16 19 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
17 22 1 0 0 0 0
18 21 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 23 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 23 2 0 0 0 0
22 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,10R,13S,14R,17R)-3-methoxy-10,13-dimethylspiro[2,7,8,9,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-11-one
4.2 InChl
InChI=1S/C21H28O3/c1-19-8-6-14(23-3)10-13(19)4-5-15-16-7-9-21(12-24-21)20(16,2)11-17(22)18(15)19/h4,10,15-16,18H,5-9,11-12H2,1-3H3/t15-,16-,18-,19+,20+,21+/m1/s1
4.3 InChlKey
AKWAWNXESMOSLR-YBZCJVABSA-N
4.4 Canonical SMILES
C[C@]12CCC(=CC1=CC[C@H]3[C@@H]2C(=O)C[C@]4([C@@H]3CC[C@]45CO5)C)OC
4.5 lsomeric SMILES
-
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
