3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 83 0 1 0 0 0 0 0999 V2000
-0.4248 3.5880 -1.4576 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3791 2.1528 0.1579 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0716 -2.7477 0.3720 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9477 -0.9501 1.9946 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4856 1.8513 0.2823 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7934 1.0614 -0.0871 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7652 1.1880 -0.2461 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8738 -0.2488 0.3608 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1897 -0.9830 -0.0969 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8542 2.0035 0.5326 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4009 -0.0789 0.3095 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6980 -0.3190 0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5747 -1.0698 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1552 3.2990 -0.0922 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0080 2.0192 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3659 3.4181 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3116 1.3274 -0.3065 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3397 -2.3426 0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0304 0.8766 -1.6066 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7581 -0.7503 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1629 -1.2596 -1.6224 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3030 1.7473 0.1418 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6930 -3.0180 0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8619 -2.0983 0.7496 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2058 2.8514 0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8644 0.3953 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8077 -0.3078 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3151 -1.6582 0.3546 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0602 -2.7946 -0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8067 -1.5521 0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5802 -3.0483 -0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8231 -2.5520 -1.9840 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5682 1.8499 1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7073 1.1248 -1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9581 -0.1180 1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7813 1.9319 1.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3627 0.0583 1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6923 -0.2143 1.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5595 -0.9451 0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4763 -1.3678 -0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6214 -1.9974 0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7150 4.0109 0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0302 2.2382 1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9585 2.9981 -0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5707 4.1207 0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8706 3.7904 -0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3954 1.2743 -1.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2055 -2.1865 1.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5561 -3.0421 0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8837 0.2142 -1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1750 0.4244 -2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2434 1.8181 -2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5782 -0.1105 0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9332 -0.8719 -1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9969 -0.3557 -2.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0979 -1.6972 -1.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3704 -1.9689 -1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3937 1.8271 -0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7769 -3.3735 -0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7584 -3.9240 1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8967 -1.9388 1.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1741 4.5142 -1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2985 3.0152 -0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1180 2.9189 1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2595 2.6585 0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9686 3.8329 0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4810 -0.0116 1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8069 -2.1541 0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2308 0.1073 -1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7745 -1.9340 1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4525 -3.7235 -0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2633 -2.5457 0.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3677 -0.9537 -0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1214 -2.1966 -1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4627 -3.9277 -1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0219 -3.2319 -0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6951 -3.4069 -2.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4599 -1.6665 -2.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8981 -2.4389 -1.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9000 -0.9077 2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 62 1 0 0 0 0
2 17 1 0 0 0 0
2 63 1 0 0 0 0
3 24 1 0 0 0 0
3 68 1 0 0 0 0
4 30 1 0 0 0 0
4 80 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 33 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 21 1 0 0 0 0
10 16 1 0 0 0 0
10 22 1 0 0 0 0
10 36 1 0 0 0 0
11 17 1 0 0 0 0
11 20 1 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
18 23 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 24 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 25 1 0 0 0 0
22 26 1 0 0 0 0
22 58 1 0 0 0 0
23 24 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
26 27 2 0 0 0 0
26 67 1 0 0 0 0
27 28 1 0 0 0 0
27 69 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 70 1 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
29 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-[(E,2S,5R)-5-(hydroxymethyl)-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol
4.2 InChl
InChI=1S/C28H48O4/c1-16(2)18(15-29)7-6-17(3)22-14-25(32)26-20-13-24(31)23-12-19(30)8-10-27(23,4)21(20)9-11-28(22,26)5/h6-7,16-26,29-32H,8-15H2,1-5H3/b7-6+/t17-,18+,19-,20+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
4.3 InChlKey
OPELMUKUWKWTPN-IBLVBOBTSA-N
4.4 Canonical SMILES
C[C@@H](/C=C/[C@H](CO)C(C)C)[C@H]1C[C@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)C)O
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
