3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
103108 0 1 0 0 0 0 0999 V2000
-0.7104 4.4206 0.6642 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5832 -1.0733 -0.6259 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5123 0.0800 1.3054 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4630 -0.0866 -0.7459 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2826 -2.0796 0.4524 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3057 -0.0722 0.8786 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9837 -1.9127 -1.3199 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6865 -4.4675 -0.9376 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3650 -5.5579 -0.5477 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0010 -0.1380 0.6418 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9444 0.2491 -0.5605 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2624 -0.6280 -0.7736 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9406 1.0932 0.8904 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0001 -0.7036 0.6135 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8561 -0.4108 1.9114 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2747 1.5244 -0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0745 -1.3094 1.6878 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0786 2.2684 -0.4457 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4638 -1.2785 0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1187 0.4813 -1.8414 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0462 1.8195 0.6948 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1395 0.6611 1.9245 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1955 0.1206 -1.7744 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3307 1.6099 2.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2178 -1.4488 0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8269 1.2046 -1.6213 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0432 3.8358 -0.5960 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2852 -0.4987 -0.4753 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9642 -2.0235 -1.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6615 2.3444 1.4685 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6167 -0.4348 -1.8450 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2100 2.8235 0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4679 4.3328 -1.0272 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6124 3.5032 -0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5371 -2.8018 0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1462 -1.0208 1.9667 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6815 0.4961 0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0035 4.3214 -1.6126 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7097 5.8243 -0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1793 -1.1599 1.0710 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3770 -0.8854 0.1617 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0623 -2.1845 -0.2627 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8833 -3.3534 0.2126 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0452 -3.2055 -0.7726 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7983 -4.2790 -0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3463 1.2383 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1402 0.3477 0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2360 -0.8473 2.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2497 0.5240 2.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5454 1.9550 -1.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5934 -1.3836 2.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7602 -2.3261 1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8686 -0.4583 -2.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7092 1.0685 -2.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3162 0.5552 2.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5525 -0.3208 1.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2631 1.1796 -1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7670 0.0978 -2.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0146 1.2160 2.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9884 2.5696 2.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4438 -1.3054 -0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7290 -1.8514 1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8579 -2.2553 -0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3107 1.4829 -2.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4356 0.5305 -0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7595 -2.7841 -0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1199 -2.0140 -2.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7948 -2.4105 -1.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0722 2.1596 2.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9872 3.1884 1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4703 2.7042 0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6402 -1.4184 -2.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2154 0.2056 -2.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9252 3.6010 1.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1002 2.3514 1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5572 4.1995 -2.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9237 2.7325 -1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5002 4.1246 -0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5468 -3.1819 0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3018 -3.0908 -0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8613 -3.3424 1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2153 -1.2608 1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7131 -1.6357 2.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0560 0.0300 2.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0096 5.4121 -1.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1674 3.8942 -2.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0197 4.0762 -1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7440 6.0349 0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6670 6.1417 -1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9334 6.4498 -1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5128 5.3625 0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0740 -0.5292 -1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4869 -1.5447 2.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0871 -0.3117 -0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6557 -2.6009 0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2478 -3.7741 1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6744 -2.8955 -1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5874 -0.5627 1.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9739 -4.3651 0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3844 -3.8970 -1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4876 -1.5284 -2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0101 -4.7566 -0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6568 -6.1301 -0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 91 1 0 0 0 0
2 28 1 0 0 0 0
2 92 1 0 0 0 0
3 37 1 0 0 0 0
3 40 1 0 0 0 0
4 37 2 0 0 0 0
5 40 1 0 0 0 0
5 43 1 0 0 0 0
6 41 1 0 0 0 0
6 98 1 0 0 0 0
7 42 1 0 0 0 0
7101 1 0 0 0 0
8 44 1 0 0 0 0
8102 1 0 0 0 0
9 45 1 0 0 0 0
9103 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
11 46 1 0 0 0 0
12 14 1 0 0 0 0
12 23 1 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
13 22 1 0 0 0 0
13 30 1 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
14 47 1 0 0 0 0
15 17 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 18 1 0 0 0 0
16 26 2 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 21 1 0 0 0 0
18 27 1 0 0 0 0
18 50 1 0 0 0 0
19 28 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 26 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 24 1 0 0 0 0
21 32 1 0 0 0 0
21 37 1 0 0 0 0
22 24 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 31 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 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
27 33 1 0 0 0 0
27 38 1 0 0 0 0
28 31 1 0 0 0 0
28 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
32 34 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
33 34 1 0 0 0 0
33 39 1 0 0 0 0
33 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
35 81 1 0 0 0 0
36 82 1 0 0 0 0
36 83 1 0 0 0 0
36 84 1 0 0 0 0
38 85 1 0 0 0 0
38 86 1 0 0 0 0
38 87 1 0 0 0 0
39 88 1 0 0 0 0
39 89 1 0 0 0 0
39 90 1 0 0 0 0
40 41 1 0 0 0 0
40 93 1 0 0 0 0
41 42 1 0 0 0 0
41 94 1 0 0 0 0
42 44 1 0 0 0 0
42 95 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
43 96 1 0 0 0 0
44 97 1 0 0 0 0
45 99 1 0 0 0 0
45100 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
4.2 InChl
InChI=1S/C36H58O9/c1-19-10-15-36(30(42)45-29-27(41)26(40)25(39)21(18-37)44-29)17-16-33(5)20(28(36)35(19,7)43)8-9-23-32(4)13-12-24(38)31(2,3)22(32)11-14-34(23,33)6/h8,19,21-29,37-41,43H,9-18H2,1-7H3/t19-,21-,22+,23-,24+,25-,26+,27-,28-,29+,32+,33-,34-,35-,36+/m1/s1
4.3 InChlKey
RRIMLWHUVCZACL-HPUCWRFUSA-N
4.4 Canonical SMILES
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
4.5 lsomeric SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)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
