3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 70 0 1 0 0 0 0 0999 V2000
1.4967 -1.6755 1.3956 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4884 -1.3701 -0.1754 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5093 2.9195 0.2055 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2043 0.6391 -0.8837 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7959 -0.5913 -0.1099 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3774 -0.7661 -0.1610 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0498 0.5885 0.2554 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3655 0.7829 -0.5634 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1917 -0.5848 -0.7112 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9944 1.9040 -0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0108 -1.8881 -0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5168 1.7820 -0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6220 0.5538 0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4640 -1.7777 -0.0323 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7906 -1.8566 0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6652 1.4911 0.8118 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3652 0.5376 -2.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8455 -1.2567 -1.5505 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1251 -0.8481 0.8009 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1015 -1.5980 1.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5428 -0.3994 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4588 -0.9154 -2.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1609 1.8113 1.0361 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3537 0.9586 -0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0561 1.5727 1.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9924 0.6326 0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3092 0.2900 1.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5641 -0.9360 0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5950 -0.3749 0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6888 0.7680 1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7724 1.4833 -1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6522 2.7804 -1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8093 2.1160 0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4453 -2.7264 0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0891 -2.1573 -1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9518 2.7139 -0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8223 1.7166 -1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9758 -2.7152 -0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0144 -1.9676 1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8537 -2.8365 0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2949 0.8694 1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1418 2.4500 0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3443 -0.4878 -2.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4185 1.0979 -2.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2997 0.9668 -2.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8154 -0.4745 -2.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8721 -1.6292 -1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2416 -2.0943 -1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3844 -1.4586 -0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0584 -0.7599 1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5209 -2.5552 1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8900 -1.0285 2.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5667 -1.2202 -2.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1648 -1.7488 -2.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9000 -0.0582 -2.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3166 2.1185 2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4394 0.8604 -0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0657 0.3344 -1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1578 2.0018 -1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1456 1.5822 1.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6198 1.3286 2.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7508 2.5925 1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0960 -2.4831 1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9875 0.8579 1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9731 3.6799 0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4163 -1.5998 0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 63 1 0 0 0 0
2 21 1 0 0 0 0
2 28 1 0 0 0 0
3 23 1 0 0 0 0
3 65 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 29 1 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 18 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 31 1 0 0 0 0
9 14 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 19 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 38 1 0 0 0 0
15 20 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 23 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 20 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 26 2 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 26 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 64 1 0 0 0 0
28 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,5aR,5bR,7aS,11aS,11bR,13S,13aR)-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[1,2-g][1]benzofuran-4,13-diol
4.2 InChl
InChI=1S/C25H38O3/c1-22(2)9-6-10-23(3)17(22)7-11-24(4)18(23)14-20(27)25(5)19(24)13-16(26)15-8-12-28-21(15)25/h8,12,16-20,26-27H,6-7,9-11,13-14H2,1-5H3/t16-,17-,18+,19+,20-,23-,24+,25+/m0/s1
4.3 InChlKey
XSOUJAQEMFUBOT-MJLVUYKYSA-N
4.4 Canonical SMILES
C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2C[C@@H]([C@]4([C@@H]3C[C@@H](C5=C4OC=C5)O)C)O)C)(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
