3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 1 0 0 0 0 0999 V2000
4.4235 0.0309 0.4696 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8704 1.8000 0.3150 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3383 0.6968 -1.2129 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9419 -0.0735 0.3855 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0179 -1.1444 -0.2342 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4144 -1.1017 0.3164 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3016 -0.4661 -0.2771 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0295 0.3036 0.0345 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3499 1.3052 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8091 -2.4389 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5229 0.4307 0.5270 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2803 -2.0163 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1046 1.4452 0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2875 -2.1938 -0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0755 -0.1879 1.9326 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5656 0.0468 -1.6902 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3336 -0.7687 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7154 -2.1334 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1149 1.7524 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6227 0.4627 2.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3007 1.3493 -1.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9733 1.1153 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6319 1.8242 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5462 -0.6693 -0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2480 0.6307 -0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9420 -0.9603 -1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3891 -1.2840 1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0553 0.4041 -1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3491 1.4740 -1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9578 2.1035 0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5316 -3.1804 -0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6433 -2.8935 0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8689 -2.3977 0.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7094 -2.4658 -1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1169 1.4988 1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4782 2.4114 0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8743 -3.1846 -0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2918 -2.0886 -1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7054 0.6197 2.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1161 -0.1183 2.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5323 -1.1317 2.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6770 0.1576 -2.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2448 -0.6310 -2.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7231 -2.3813 1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3059 -2.9115 -0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8232 1.8579 -1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7006 2.6216 0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1998 1.3848 2.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6647 0.4121 2.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0981 -0.3763 2.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6244 2.2026 -1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0380 1.5276 -2.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9740 2.7308 -0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9872 1.8625 1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0842 -1.5408 -0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 22 1 0 0 0 0
2 22 2 0 0 0 0
3 25 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 27 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 17 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 18 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 21 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 24 2 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 23 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 22 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
23 25 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 25 1 0 0 0 0
24 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,10R,13S,14S,17R)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
4.2 InChl
InChI=1S/C22H30O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h13,16-18H,3-12H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1
4.3 InChlKey
UWBICEKKOYXZRG-WNHSNXHDSA-N
4.4 Canonical SMILES
CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC45CCC(=O)O5)C
4.5 lsomeric SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]45CCC(=O)O5)C
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
