3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
105111 0 1 0 0 0 0 0999 V2000
-6.4110 2.7437 -0.8137 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0100 -0.1021 0.6275 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2637 -2.1470 0.6383 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7740 -1.2698 -0.3774 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1565 -3.9921 -0.7329 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4634 0.6739 1.6195 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0141 1.7837 -1.8152 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6108 -0.7025 0.2984 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6561 -0.7785 -0.8219 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9825 -0.2058 2.7231 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7088 -1.3227 2.6933 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1233 -0.4765 0.3187 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8521 -0.2811 -3.2465 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7554 1.4958 -0.5320 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4199 1.8019 0.2024 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7352 0.5309 0.7859 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7331 0.6048 0.2860 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3828 0.8572 1.5319 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4396 1.6623 0.5803 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7383 -0.2615 1.6459 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9970 -0.6287 0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7699 0.2116 -0.8064 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4485 2.6051 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6129 0.7359 -1.8670 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1275 2.9121 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9321 -0.0218 -2.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6308 -0.4273 1.9915 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8665 0.7973 -0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4332 1.3683 1.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6405 1.6836 2.8195 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0904 -1.2792 0.8446 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1777 -0.4703 -0.0710 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6753 -0.9307 -0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5964 -0.8812 0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7802 -2.0866 -1.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1245 -0.0057 -0.2578 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7943 -2.8714 -0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0902 1.0453 0.2920 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3423 1.1499 -0.5829 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9000 -1.2887 -1.2636 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9456 -0.2296 -0.8768 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4525 -1.2111 -2.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9748 -0.2834 0.3284 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4507 3.0675 -1.5994 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6088 -0.8349 1.6054 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1119 -0.5589 1.6441 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0249 -0.3720 -0.8655 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7818 -0.9576 0.3290 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6054 -0.8519 -2.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6762 2.4652 1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4859 -0.1162 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5786 2.0140 1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2887 -1.1945 1.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0230 0.3103 2.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6605 -1.2010 1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7085 -1.3198 0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4180 1.0763 -1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2490 2.0650 -1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9039 3.5588 -0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7915 0.0126 -1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4318 1.4085 -2.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4575 3.4197 -0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3087 3.6318 0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4605 0.3478 -2.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6777 -1.0686 -2.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2637 -1.0480 2.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7811 -0.1353 2.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1635 1.4121 -1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6609 0.5059 -1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8841 0.7090 2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2125 2.0418 1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7178 1.9882 1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6943 1.9951 3.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1776 1.0964 3.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2197 2.5917 2.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5275 -2.1175 1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9185 -1.7078 0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0768 -1.1123 -0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9284 3.1929 -1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0931 -0.8306 1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3374 -0.0817 0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2684 -2.4432 -2.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7839 0.3219 -1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5516 1.9890 0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0887 1.7665 -0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3517 -2.2792 -1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6448 -0.1471 -1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0647 1.3593 1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2997 -1.3671 -3.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9920 -0.2531 -2.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7007 -1.9813 -2.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0093 0.8132 0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5903 3.6460 -2.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3716 2.9977 -1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9432 3.6118 -0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4174 -1.9105 1.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3046 0.4949 1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0625 0.7259 -0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8252 -2.0515 0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1375 0.7519 2.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6494 -0.5483 -2.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5412 -1.9408 -2.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6632 -1.1358 2.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0947 0.4940 0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9264 -0.5547 -3.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 79 1 0 0 0 0
2 32 1 0 0 0 0
2 36 1 0 0 0 0
3 34 1 0 0 0 0
3 37 1 0 0 0 0
4 36 1 0 0 0 0
4 40 1 0 0 0 0
5 37 2 0 0 0 0
6 38 1 0 0 0 0
6 88 1 0 0 0 0
7 39 1 0 0 0 0
7 44 1 0 0 0 0
8 41 1 0 0 0 0
8 43 1 0 0 0 0
9 43 1 0 0 0 0
9 47 1 0 0 0 0
10 45 1 0 0 0 0
10100 1 0 0 0 0
11 46 1 0 0 0 0
11103 1 0 0 0 0
12 48 1 0 0 0 0
12104 1 0 0 0 0
13 49 1 0 0 0 0
13105 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 24 1 0 0 0 0
15 16 1 0 0 0 0
15 23 1 0 0 0 0
15 50 1 0 0 0 0
16 18 1 0 0 0 0
16 20 1 0 0 0 0
16 51 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
18 27 1 0 0 0 0
18 30 1 0 0 0 0
19 25 1 0 0 0 0
19 28 1 0 0 0 0
19 52 1 0 0 0 0
20 21 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
22 26 1 0 0 0 0
22 33 1 0 0 0 0
22 57 1 0 0 0 0
23 25 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 26 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 31 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 32 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
31 32 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
32 78 1 0 0 0 0
33 34 1 0 0 0 0
33 35 2 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
35 37 1 0 0 0 0
35 82 1 0 0 0 0
36 38 1 0 0 0 0
36 83 1 0 0 0 0
38 39 1 0 0 0 0
38 84 1 0 0 0 0
39 41 1 0 0 0 0
39 85 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
40 86 1 0 0 0 0
41 87 1 0 0 0 0
42 89 1 0 0 0 0
42 90 1 0 0 0 0
42 91 1 0 0 0 0
43 45 1 0 0 0 0
43 92 1 0 0 0 0
44 93 1 0 0 0 0
44 94 1 0 0 0 0
44 95 1 0 0 0 0
45 46 1 0 0 0 0
45 96 1 0 0 0 0
46 48 1 0 0 0 0
46 97 1 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
47 98 1 0 0 0 0
48 99 1 0 0 0 0
49101 1 0 0 0 0
49102 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-3-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
4.2 InChl
InChI=1S/C36H56O13/c1-17-30(49-32-28(41)27(40)26(39)24(15-37)48-32)31(44-4)29(42)33(46-17)47-20-7-10-34(2)19(14-20)5-6-23-22(34)8-11-35(3)21(9-12-36(23,35)43)18-13-25(38)45-16-18/h13,17,19-24,26-33,37,39-43H,5-12,14-16H2,1-4H3/t17-,19+,20-,21-,22-,23+,24+,26+,27-,28+,29-,30-,31-,32-,33-,34-,35+,36-/m0/s1
4.3 InChlKey
LBCSKUSUYQVKDB-BYDWWESKSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)OC)OC7C(C(C(C(O7)CO)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@H]5C6=CC(=O)OC6)O)C)C)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
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
