3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
95 99 0 1 0 0 0 0 0999 V2000
5.0828 -0.4623 -1.1825 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4549 1.2157 -0.3188 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6534 -2.4023 0.1509 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4228 -1.4836 0.5597 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4504 1.1335 1.7867 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4667 3.8415 0.4943 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6169 -0.2630 -0.3422 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6460 -0.3985 0.8475 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2772 -0.9609 0.4513 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6324 -0.0455 -0.6301 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8652 0.2534 0.4142 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0016 0.7402 -1.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7690 -0.6060 -1.1018 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4658 -1.1346 1.9028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6066 0.2880 -1.7935 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8990 -0.6100 1.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3555 -1.0627 1.6758 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1815 0.2314 -0.3493 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9162 -1.5987 -1.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6068 -1.0635 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5254 0.5350 -1.8457 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0866 -1.2453 1.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6002 -1.8144 -2.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0800 -1.3041 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9976 0.2366 -2.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3681 0.2367 0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7413 -0.1248 -0.8445 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2383 1.4099 -1.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7393 0.2854 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9114 0.3630 0.9445 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9872 -0.1183 -0.1333 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.3221 0.3458 0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1535 -1.1056 -0.1746 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2458 -0.7180 0.8223 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3481 1.6321 0.7155 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.4251 0.3669 1.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4861 1.5420 -0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6073 0.7623 0.6992 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6746 3.1029 0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4623 0.6100 1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4025 -1.9721 0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4389 0.9175 -0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6742 1.2869 0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9242 1.7349 -0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6036 0.8416 -2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4281 -2.2197 1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1083 -0.9268 2.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1819 1.0848 -2.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7295 -0.5788 -2.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2301 -0.0240 2.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5474 -1.4877 1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4393 -0.1634 2.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6770 -1.9081 2.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2840 -0.6890 -0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4656 -2.3054 -0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5122 -1.4296 -1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0081 -2.1121 -1.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4765 1.4571 -1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0348 0.7588 -2.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7351 -1.5499 2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1417 -1.5203 -3.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5580 -2.2789 -2.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0208 -2.5988 -1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6048 -1.5079 0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2127 -2.2164 -0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4711 1.1106 -2.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0955 -0.5711 -2.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3734 -0.6597 1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2783 1.1003 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7242 0.7609 -0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1835 2.3684 -0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1618 1.4017 -1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4500 1.3831 -2.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7941 1.1698 -0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8599 -0.5937 -0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7968 1.2667 1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8326 -0.4851 1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4843 -0.1951 0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4352 -0.5740 -0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5649 -1.1708 -1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9451 -0.9629 1.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8267 1.5534 1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1742 0.9276 -0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3325 -0.4939 2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4153 0.3239 0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3738 1.2764 1.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2679 2.4865 -0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5126 1.5955 -0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8312 1.4601 -1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2768 -2.3643 1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3392 3.4979 1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1378 3.2451 -0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7054 -1.3007 -0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9517 1.0034 2.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6973 4.7728 0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 31 1 0 0 0 0
2 31 1 0 0 0 0
2 35 1 0 0 0 0
3 33 1 0 0 0 0
3 90 1 0 0 0 0
4 34 1 0 0 0 0
4 93 1 0 0 0 0
5 38 1 0 0 0 0
5 94 1 0 0 0 0
6 39 1 0 0 0 0
6 95 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 40 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 41 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 42 1 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
11 43 1 0 0 0 0
12 15 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
13 23 1 0 0 0 0
14 16 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 22 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 26 1 0 0 0 0
18 28 1 0 0 0 0
18 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
20 22 2 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 27 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 27 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
26 29 1 0 0 0 0
26 68 1 0 0 0 0
26 69 1 0 0 0 0
27 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
29 30 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 32 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
31 33 1 0 0 0 0
31 78 1 0 0 0 0
32 36 1 0 0 0 0
32 37 1 0 0 0 0
32 79 1 0 0 0 0
33 34 1 0 0 0 0
33 80 1 0 0 0 0
34 38 1 0 0 0 0
34 81 1 0 0 0 0
35 38 1 0 0 0 0
35 39 1 0 0 0 0
35 82 1 0 0 0 0
36 84 1 0 0 0 0
36 85 1 0 0 0 0
36 86 1 0 0 0 0
37 87 1 0 0 0 0
37 88 1 0 0 0 0
37 89 1 0 0 0 0
38 83 1 0 0 0 0
39 91 1 0 0 0 0
39 92 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C33H56O6/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(13-15-32(21,4)26(23)14-16-33(24,25)5)38-31-30(37)29(36)28(35)27(18-34)39-31/h9,19-20,22-31,34-37H,6-8,10-18H2,1-5H3/t20-,22+,23+,24-,25+,26+,27-,28-,29+,30-,31-,32+,33-/m1/s1
4.3 InChlKey
FSMCJUNYLQOAIM-UQBZCTSOSA-N
4.4 Canonical SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)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=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)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
