3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
99103 0 1 0 0 0 0 0999 V2000
-5.4607 -1.1014 0.2561 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6836 0.7203 1.0497 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8665 -0.9491 -2.1952 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5448 0.2309 -1.8555 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3744 2.7294 -0.4120 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5523 2.8862 2.7372 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2791 -1.2620 0.3201 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4445 -0.2610 -0.5033 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0239 -0.7537 -0.7965 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2888 -1.0483 0.5436 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6191 -0.4878 0.3675 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5863 -1.4315 1.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1725 -1.5983 0.2931 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3559 0.0936 -1.6742 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1353 -1.9161 1.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7712 0.0689 -1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2431 0.2903 -1.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8401 -1.2682 0.8324 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4559 -2.6434 -0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8828 -0.7836 -0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9741 -1.4774 1.6236 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2338 0.0585 -1.6197 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1473 -3.0789 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3795 -0.9533 -0.9199 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4768 -1.7134 1.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1666 -0.6573 0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0813 -0.7904 0.4246 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8254 -1.4419 2.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4582 0.7667 0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8208 1.3171 0.3370 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2134 0.0519 -0.1186 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0388 2.7206 0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9601 1.3044 -1.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3880 -0.4118 -0.9798 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3332 0.7459 -1.3013 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4262 1.9019 0.7436 C 0 0 1 0 0 0 0 0 0 0 0 0
10.4088 3.3132 0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6880 1.5366 -0.0418 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0041 2.1301 -1.9976 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9151 0.5736 -1.7804 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7617 2.5890 2.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3377 0.6642 0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0730 -1.6689 -1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1809 -0.0731 1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4927 0.3847 1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5830 -0.4816 2.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1053 -2.1585 2.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1188 1.0756 -2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2728 -0.6428 -2.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1591 -2.9565 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6673 -1.9255 2.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1647 1.0863 -1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4023 -0.5454 -1.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6075 0.2840 -2.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4223 1.2990 -1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8361 -2.2751 0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5022 -3.1002 -0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9465 -3.3527 0.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0553 -2.5892 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8312 -0.4743 2.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5879 -2.1844 2.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7947 0.6252 -2.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7890 -3.7381 0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5043 -3.2274 -1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1413 -3.4482 -0.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7976 -0.2447 -1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6035 -1.9427 -1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6817 -2.7610 1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9747 -1.5446 2.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2239 -0.7090 -0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9844 -1.3046 0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9661 0.2417 0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5703 -0.5132 2.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1241 -2.2189 2.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8088 -1.7640 2.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4644 0.7629 1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6593 1.4543 0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5942 0.6629 0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5886 0.7414 -0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2617 3.4162 0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9363 2.6534 2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9310 -1.2242 -0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9026 1.4023 -2.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7828 2.5780 0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2083 2.6387 0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5331 3.5131 -0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5329 4.2625 1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3702 0.9474 0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9773 1.7979 -1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0708 3.1871 -1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2209 2.0621 -3.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6122 -0.0270 -1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0223 0.5578 -2.8599 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3746 -0.2443 -2.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3491 1.9277 2.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3125 3.5207 1.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9433 -0.3715 -1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7726 3.2658 -0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7893 3.3187 3.5752 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 36 1 0 0 0 0
3 34 1 0 0 0 0
3 94 1 0 0 0 0
4 35 1 0 0 0 0
4 97 1 0 0 0 0
5 38 1 0 0 0 0
5 98 1 0 0 0 0
6 41 1 0 0 0 0
6 99 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 42 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 43 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 44 1 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
11 45 1 0 0 0 0
12 15 1 0 0 0 0
12 46 1 0 0 0 0
12 47 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 48 1 0 0 0 0
14 49 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
17 22 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 26 1 0 0 0 0
18 28 1 0 0 0 0
18 56 1 0 0 0 0
19 57 1 0 0 0 0
19 58 1 0 0 0 0
19 59 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 60 1 0 0 0 0
21 61 1 0 0 0 0
22 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
23 65 1 0 0 0 0
24 27 1 0 0 0 0
24 66 1 0 0 0 0
24 67 1 0 0 0 0
25 27 1 0 0 0 0
25 68 1 0 0 0 0
25 69 1 0 0 0 0
26 29 1 0 0 0 0
26 70 1 0 0 0 0
26 71 1 0 0 0 0
27 72 1 0 0 0 0
28 73 1 0 0 0 0
28 74 1 0 0 0 0
28 75 1 0 0 0 0
29 30 1 0 0 0 0
29 76 1 0 0 0 0
29 77 1 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
30 78 1 0 0 0 0
31 34 1 0 0 0 0
31 79 1 0 0 0 0
32 37 1 0 0 0 0
32 80 1 0 0 0 0
32 81 1 0 0 0 0
33 39 1 0 0 0 0
33 40 2 0 0 0 0
34 35 1 0 0 0 0
34 82 1 0 0 0 0
35 38 1 0 0 0 0
35 83 1 0 0 0 0
36 38 1 0 0 0 0
36 41 1 0 0 0 0
36 84 1 0 0 0 0
37 85 1 0 0 0 0
37 86 1 0 0 0 0
37 87 1 0 0 0 0
38 88 1 0 0 0 0
39 89 1 0 0 0 0
39 90 1 0 0 0 0
39 91 1 0 0 0 0
40 92 1 0 0 0 0
40 93 1 0 0 0 0
41 95 1 0 0 0 0
41 96 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)-17-[(2R,5S)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-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/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,21-22,24-33,36-39H,2,7-9,11-19H2,1,3-6H3/t21-,22+,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1
4.3 InChlKey
FKZKAGYCKXYXKP-VPFCYKORSA-N
4.4 Canonical SMILES
CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(=C)C
4.5 lsomeric SMILES
CC[C@@H](CC[C@@H](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)C(=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
