3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 65 0 1 0 0 0 0 0999 V2000
-4.7842 -0.1433 0.5921 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0726 -0.2842 0.5155 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0087 -0.1692 -0.9514 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3877 -0.5671 0.0918 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7657 0.4779 1.0817 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2339 0.7127 0.9427 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7257 0.1012 -0.3605 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4952 -0.6141 0.6324 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4391 -0.8212 -1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6244 1.7508 0.9695 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4117 1.6002 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0086 -1.2052 -0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0603 -0.4389 0.6999 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2096 1.8259 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3231 -0.3737 -1.6726 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6601 -1.9095 0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4984 0.7600 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7838 -1.7262 0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6533 1.7613 -0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7900 -0.0388 -1.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4791 -0.1794 2.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9935 -0.1802 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3082 -1.5728 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8718 0.7784 -0.6218 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7097 -0.2605 -0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8647 0.3229 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2772 0.3931 -0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9095 0.1004 2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0808 1.0537 1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2229 -1.3309 1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3948 0.0682 -1.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8378 -1.6124 -1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0643 2.6873 1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3245 1.7834 1.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3074 2.2294 -0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8022 1.9033 -1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0584 -2.2993 -0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6417 -0.9124 -1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0509 2.8010 0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3965 1.8239 -0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2244 -1.4617 -1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8743 0.0862 -2.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2753 -1.7754 1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1856 -2.6064 0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7382 -2.4006 1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4369 -2.0041 -0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5408 -2.5738 0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9994 2.5933 -1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4183 -0.7409 -2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0075 0.9907 -1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5652 -0.1046 2.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0719 0.7576 2.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1354 -0.9918 2.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7087 -2.3975 -0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7563 -1.6653 1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2220 1.6847 -1.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5525 1.3266 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8497 -0.3404 0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9681 0.7706 0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6158 -0.5965 -0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3232 1.0484 -1.3559 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 1 0 0 0 0
3 26 1 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 16 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 28 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 29 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 21 1 0 0 0 0
14 19 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 20 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 2 0 0 0 0
17 24 1 0 0 0 0
18 23 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
20 22 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
23 25 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 25 2 0 0 0 0
24 56 1 0 0 0 0
26 27 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R,9R,10R,13S,14R,17R)-3-ethoxy-10,13-dimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
4.2 InChl
InChI=1S/C24H34O3/c1-4-26-17-7-11-22(2)16(15-17)5-6-18-19(22)8-12-23(3)20(18)9-13-24(23)14-10-21(25)27-24/h5,15,18-20H,4,6-14H2,1-3H3/t18-,19-,20-,22+,23+,24-/m1/s1
4.3 InChlKey
PFOMZLRVGKNKCE-COLUHZGOSA-N
4.4 Canonical SMILES
CCOC1=CC2=CC[C@@H]3[C@H]([C@]2(CC1)C)CC[C@]4([C@@H]3CC[C@@]45CCC(=O)O5)C
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
