3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
105110 0 1 0 0 0 0 0999 V2000
8.6323 -0.9382 -0.3732 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6513 1.3339 -1.7596 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6374 4.0617 1.5434 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6690 -3.4856 -0.0369 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7125 -0.2832 0.7721 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4299 0.0848 -1.1138 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3795 -0.8739 -0.7567 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9518 -2.8663 1.9689 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6082 -3.9989 1.6120 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3991 -3.9167 -1.1475 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2440 -0.4275 -3.3191 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9313 -0.3181 0.4385 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0114 0.4859 -0.3809 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3467 -0.2880 -0.7870 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8337 0.7456 1.0289 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9196 -0.9432 0.5234 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6277 -1.1081 1.5823 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2776 1.6192 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8781 -1.8851 1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3761 -1.5300 0.4243 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1233 2.2425 -0.0341 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3586 1.2834 -1.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3845 0.7572 -1.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3080 -0.0076 1.7688 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1530 1.4816 0.8510 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2112 -1.3647 -0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5241 0.8559 2.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3161 -0.4255 -0.1472 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9991 1.8352 -1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8100 0.2218 -1.4368 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1232 -1.3109 -1.9291 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4795 1.7186 2.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1049 3.7748 0.2294 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3451 2.3807 1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5019 4.4303 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4665 -2.8373 -0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8985 -1.8775 1.8468 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6675 3.4349 0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7617 0.3555 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5744 4.8790 -1.5137 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7081 5.6876 0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3707 -1.3730 0.1184 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9890 -2.2615 1.1977 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8407 -3.3723 0.5829 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0598 -1.9154 -1.4591 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8013 -2.8156 -0.4681 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0063 -1.2459 -2.4508 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3780 1.2541 0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0230 -0.1082 1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9509 -0.4351 2.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9217 -1.8066 2.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6057 -2.7107 0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2846 -2.3490 2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4992 2.1837 -1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0065 2.1255 -1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2504 0.6733 -2.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4096 1.6176 -0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0690 1.1721 -2.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6759 -0.8522 1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0763 -0.4382 2.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5807 -0.9029 -1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5755 -2.0368 0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9006 -2.0277 -0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2396 1.6403 2.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2481 0.2339 2.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4385 0.3651 0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5736 2.4480 -2.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8995 -0.4751 -2.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3603 -0.9937 -2.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0203 -1.4642 -2.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8419 -2.3013 -1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2209 2.3850 1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7418 2.3638 2.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9555 1.1942 2.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3814 4.2496 -0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1000 2.9066 2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2590 1.8195 1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4752 -2.6666 -1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6459 -3.5192 -0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6955 -1.0564 2.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4221 -2.7767 2.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9821 -2.0404 1.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9300 2.9141 -0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5734 3.9786 0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8132 5.6357 -1.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5525 5.3160 -1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4158 4.0389 -2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6389 6.2038 0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7657 5.4346 1.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8865 6.4000 0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5931 -1.5561 -1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3311 1.7102 -2.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3274 4.1679 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7141 -4.3103 -0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6303 -1.9495 -0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5873 -1.6591 1.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2072 -4.1583 0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3197 -2.4895 -2.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6069 -2.2591 0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3882 -3.3805 1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5480 -1.9856 -3.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7247 -0.6031 -1.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1771 -3.3232 2.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6975 -4.3930 -1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8657 -0.0090 -3.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
1 91 1 0 0 0 0
2 30 1 0 0 0 0
2 92 1 0 0 0 0
3 33 1 0 0 0 0
3 93 1 0 0 0 0
4 36 1 0 0 0 0
4 94 1 0 0 0 0
5 39 1 0 0 0 0
5 42 1 0 0 0 0
6 39 2 0 0 0 0
7 42 1 0 0 0 0
7 45 1 0 0 0 0
8 43 1 0 0 0 0
8100 1 0 0 0 0
9 44 1 0 0 0 0
9103 1 0 0 0 0
10 46 1 0 0 0 0
10104 1 0 0 0 0
11 47 1 0 0 0 0
11105 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
13 22 1 0 0 0 0
13 48 1 0 0 0 0
14 16 1 0 0 0 0
14 23 1 0 0 0 0
14 31 1 0 0 0 0
15 18 1 0 0 0 0
15 24 1 0 0 0 0
15 32 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
16 49 1 0 0 0 0
17 19 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 21 1 0 0 0 0
18 29 2 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 28 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 25 1 0 0 0 0
21 33 1 0 0 0 0
21 54 1 0 0 0 0
22 29 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 30 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 27 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 27 1 0 0 0 0
25 34 1 0 0 0 0
25 39 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 30 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
30 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
33 35 1 0 0 0 0
33 75 1 0 0 0 0
34 38 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
35 38 1 0 0 0 0
35 40 1 0 0 0 0
35 41 1 0 0 0 0
36 78 1 0 0 0 0
36 79 1 0 0 0 0
37 80 1 0 0 0 0
37 81 1 0 0 0 0
37 82 1 0 0 0 0
38 83 1 0 0 0 0
38 84 1 0 0 0 0
40 85 1 0 0 0 0
40 86 1 0 0 0 0
40 87 1 0 0 0 0
41 88 1 0 0 0 0
41 89 1 0 0 0 0
41 90 1 0 0 0 0
42 43 1 0 0 0 0
42 95 1 0 0 0 0
43 44 1 0 0 0 0
43 96 1 0 0 0 0
44 46 1 0 0 0 0
44 97 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
45 98 1 0 0 0 0
46 99 1 0 0 0 0
47101 1 0 0 0 0
47102 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] (4aR,6aR,6aS,6bR,8aR,9S,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
4.2 InChl
InChI=1S/C36H58O11/c1-31(2)11-13-36(30(45)47-29-26(42)25(41)24(40)20(16-37)46-29)14-12-34(5)18(23(36)28(31)44)7-8-22-32(3)15-19(39)27(43)33(4,17-38)21(32)9-10-35(22,34)6/h7,19-29,37-44H,8-17H2,1-6H3/t19-,20-,21-,22-,23-,24-,25+,26-,27+,28?,29+,32+,33-,34-,35-,36+/m1/s1
4.3 InChlKey
CMZFNIMQBCBHEX-KBSLUWATSA-N
4.4 Canonical SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4C(C(CC5)(C)C)O)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@H]([C@@H]([C@]3(C)CO)O)O)C
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
