3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 78 0 1 0 0 0 0 0999 V2000
-0.5123 -1.0543 -0.3704 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1762 -0.5599 0.9204 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7048 -0.6512 0.8547 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2045 0.2269 -0.3387 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7749 0.2313 -0.4468 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9905 -0.8803 0.0564 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0628 -0.1429 -1.5213 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4704 -0.1172 -1.6616 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3352 0.7174 0.9288 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5647 -1.3015 2.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3512 -0.2140 2.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0133 -1.3949 1.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8753 -0.1662 2.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2470 1.2417 -1.5308 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2053 -2.5308 -0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0376 -1.5480 -0.8234 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8603 0.8919 0.9265 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3039 -1.1756 -0.8265 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7613 1.4701 -1.5401 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2989 1.8602 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4786 -1.2998 -0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9056 -1.0490 -2.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9025 0.1695 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3153 0.3510 0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7667 1.8234 0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7176 2.5096 -0.9441 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8911 2.5926 1.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0670 0.5075 1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9888 -1.6952 0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9083 1.2624 -0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1855 0.2004 0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4159 0.8827 -1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4526 -0.4549 -2.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8098 -1.0838 -2.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7200 0.6247 -2.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9164 1.7188 1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5161 -0.7666 2.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1503 -2.3032 2.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0633 -0.9003 2.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9779 0.7783 2.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3602 -2.4323 1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6839 -0.7829 2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2655 0.2314 3.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2776 -1.1810 1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7521 2.2083 -1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9482 0.9038 -2.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5731 -3.2277 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6619 -2.8213 -1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8656 -2.7229 -0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8964 -2.6360 -0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3650 -0.0722 0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1899 1.2858 1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9580 -1.9558 -0.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9849 -1.4603 -1.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3962 -1.2251 -0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0025 2.2599 -2.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2745 0.5680 -1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3932 1.9097 -0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9455 2.8686 0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1795 -1.8116 -1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6060 -1.7841 0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7467 0.0323 -2.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8205 -1.2672 -2.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1146 -1.5732 -2.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2013 0.6906 0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8316 0.6324 -1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3703 -0.0927 1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0226 -0.2065 -0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8018 1.8416 0.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2561 1.9222 -1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1950 3.4943 -0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6937 2.6679 -1.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8578 2.0865 2.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3023 3.5948 1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8649 2.7208 1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
1 15 1 0 0 0 0
2 3 1 0 0 0 0
2 10 1 0 0 0 0
2 28 1 0 0 0 0
3 4 1 0 0 0 0
3 11 1 0 0 0 0
3 29 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 30 1 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
5 18 1 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
6 31 1 0 0 0 0
7 8 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 19 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 21 1 0 0 0 0
16 22 1 0 0 0 0
16 50 1 0 0 0 0
17 20 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 20 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 23 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
22 62 1 0 0 0 0
22 63 1 0 0 0 0
22 64 1 0 0 0 0
23 24 1 0 0 0 0
23 65 1 0 0 0 0
23 66 1 0 0 0 0
24 25 1 0 0 0 0
24 67 1 0 0 0 0
24 68 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 69 1 0 0 0 0
26 70 1 0 0 0 0
26 71 1 0 0 0 0
26 72 1 0 0 0 0
27 73 1 0 0 0 0
27 74 1 0 0 0 0
27 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
4.2 InChl
InChI=1S/C27H48/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h19-25H,6-18H2,1-5H3/t20-,21-,22+,23-,24+,25+,26+,27-/m1/s1
4.3 InChlKey
XIIAYQZJNBULGD-XWLABEFZSA-N
4.4 Canonical SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C
4.5 lsomeric SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCCC4)C)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
