3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
87 91 0 1 0 0 0 0 0999 V2000
-5.6812 -0.1125 0.4783 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0601 2.1425 0.7444 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9440 -0.9559 -0.4390 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2290 0.3786 -0.7374 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0675 -0.4820 0.3162 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4622 -0.8041 0.0741 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4072 -0.4565 -0.3520 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7352 0.2220 -0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3909 -1.4988 0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8715 -1.7180 0.8155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1063 0.4514 -0.5911 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0864 0.9956 -1.8467 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5233 0.5628 -1.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1692 -1.0634 1.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4906 -1.5247 -0.3940 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7678 -2.0064 -1.5637 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4684 0.7494 -1.9562 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0296 0.7379 -1.8964 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6346 0.3693 -0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6359 -2.0583 -0.8244 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6908 -1.1499 1.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2820 0.0883 0.6494 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8867 -0.8682 -0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2806 -2.5305 0.7429 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1344 -0.0632 0.9469 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5235 0.5470 0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4560 1.0037 0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6659 1.9509 0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5464 -0.1594 1.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8876 0.6613 0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4187 3.0859 1.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0413 2.1290 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8559 1.6647 0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2641 -0.6638 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2007 1.3430 0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6087 -0.9855 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5771 0.0179 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3578 1.0422 0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1167 0.2559 1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4872 0.1054 0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6066 -0.7999 1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8209 -2.4581 1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6919 -2.5848 0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5178 -2.0022 1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8927 1.3133 0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8109 0.6152 -2.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9936 2.0864 -1.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9923 0.1323 -2.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1250 1.4262 -1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8006 -1.9897 1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9232 -0.2550 2.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4497 -2.0758 -1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2778 -1.7155 -2.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7162 -2.1590 -1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1636 -2.9831 -1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7956 1.7421 -2.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8026 0.0364 -2.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5362 1.2379 -2.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0262 1.3136 -1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9408 -0.3925 -1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4029 -2.9777 -0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6613 -2.1726 -1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9847 -2.0286 -1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9842 -2.0508 0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1303 -1.2701 2.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0956 0.9368 1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0440 -0.2292 -1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6431 -1.6611 -0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0158 -2.0502 1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5375 -3.2869 0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2062 -3.0920 0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4095 0.7484 1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0048 -0.7080 1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9292 2.0528 -0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5555 0.2297 1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3908 -1.1605 1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1441 3.0557 2.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4978 4.0624 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4167 3.0079 1.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0640 3.0603 -0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2687 1.3132 -0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8473 2.1953 0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5833 2.7030 0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5441 -1.4764 0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9548 2.1241 0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9025 -2.0171 -0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6242 -0.2326 -0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 27 1 0 0 0 0
2 27 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 16 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
4 38 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 39 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
6 20 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 40 1 0 0 0 0
8 18 2 0 0 0 0
9 10 1 0 0 0 0
9 41 1 0 0 0 0
9 42 1 0 0 0 0
10 43 1 0 0 0 0
10 44 1 0 0 0 0
11 17 1 0 0 0 0
11 19 1 0 0 0 0
11 45 1 0 0 0 0
12 13 1 0 0 0 0
12 46 1 0 0 0 0
12 47 1 0 0 0 0
13 48 1 0 0 0 0
13 49 1 0 0 0 0
14 21 1 0 0 0 0
14 50 1 0 0 0 0
14 51 1 0 0 0 0
15 23 1 0 0 0 0
15 24 1 0 0 0 0
15 52 1 0 0 0 0
16 53 1 0 0 0 0
16 54 1 0 0 0 0
16 55 1 0 0 0 0
17 18 1 0 0 0 0
17 56 1 0 0 0 0
17 57 1 0 0 0 0
18 58 1 0 0 0 0
19 22 1 0 0 0 0
19 59 1 0 0 0 0
19 60 1 0 0 0 0
20 61 1 0 0 0 0
20 62 1 0 0 0 0
20 63 1 0 0 0 0
21 22 1 0 0 0 0
21 64 1 0 0 0 0
21 65 1 0 0 0 0
22 66 1 0 0 0 0
23 25 1 0 0 0 0
23 67 1 0 0 0 0
23 68 1 0 0 0 0
24 69 1 0 0 0 0
24 70 1 0 0 0 0
24 71 1 0 0 0 0
25 26 1 0 0 0 0
25 72 1 0 0 0 0
25 73 1 0 0 0 0
26 28 1 0 0 0 0
26 29 2 0 0 0 0
27 30 1 0 0 0 0
28 31 1 0 0 0 0
28 32 1 0 0 0 0
28 74 1 0 0 0 0
29 75 1 0 0 0 0
29 76 1 0 0 0 0
30 33 2 0 0 0 0
30 34 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
32 80 1 0 0 0 0
32 81 1 0 0 0 0
32 82 1 0 0 0 0
33 35 1 0 0 0 0
33 83 1 0 0 0 0
34 36 2 0 0 0 0
34 84 1 0 0 0 0
35 37 2 0 0 0 0
35 85 1 0 0 0 0
36 37 1 0 0 0 0
36 86 1 0 0 0 0
37 87 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
4.2 InChl
InChI=1S/C35H50O2/c1-23(2)24(3)12-13-25(4)30-16-17-31-29-15-14-27-22-28(37-33(36)26-10-8-7-9-11-26)18-20-34(27,5)32(29)19-21-35(30,31)6/h7-11,15,23,25,27-28,30-32H,3,12-14,16-22H2,1-2,4-6H3/t25-,27+,28+,30-,31+,32+,34+,35-/m1/s1
4.3 InChlKey
SCEHKPPYJYTWHH-OFRYRSRFSA-N
4.4 Canonical SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)C5=CC=CC=C5)C)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
