3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
104109 0 1 0 0 0 0 0999 V2000
-4.0823 -0.2222 -0.3366 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7656 3.3941 1.3679 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3086 -0.7498 -0.1656 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2665 -3.5024 0.8704 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2220 -1.8900 2.0970 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0631 -0.5058 0.8675 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4766 -0.8356 -2.7438 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0130 -0.0141 -1.9865 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4709 -1.4857 -0.1017 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3817 0.2124 3.1672 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4577 0.3086 -1.1698 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7957 -0.1514 0.1792 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8069 -0.1059 0.1968 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0874 0.1240 -1.1200 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3688 1.1402 -0.6020 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0544 1.7954 -1.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7184 1.7740 -0.0401 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3030 2.2343 -0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6801 0.4365 0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1727 0.1903 0.5361 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4222 0.6253 1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3632 -0.1020 1.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5117 -1.3481 -1.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5470 -1.2665 0.1522 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9179 -0.4966 -2.3857 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6041 0.7036 0.6402 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0149 -1.6437 -1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3084 -1.4483 -0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8933 -0.0479 1.7704 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9075 0.7044 1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7062 1.0420 -2.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1073 1.2689 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0664 -1.5199 0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6101 0.9896 0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4975 2.9304 0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5080 2.3893 -1.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9338 -0.4204 -0.3610 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9276 -2.2216 1.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4344 2.0435 -0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9646 1.1379 1.6845 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5080 -0.2038 -0.4142 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9880 -1.2077 -1.4686 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5152 -1.2674 -1.5093 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4945 -0.4869 0.8859 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0495 -1.5263 -0.0986 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9364 -0.7749 2.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0898 -1.1985 0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6213 0.7693 -1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0685 2.0225 -2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8003 2.4657 -0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1018 2.7549 0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7038 3.0047 -1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3252 0.2709 1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1683 0.0985 2.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0289 1.6388 1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9709 0.7600 2.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0021 -0.9842 2.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2655 -1.6084 -2.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9420 -2.0392 -0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5272 -0.3477 -3.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0851 -0.1898 -2.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9014 -1.5717 -2.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4641 1.2020 1.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1755 -2.7088 -1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5871 -1.1162 -2.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3641 -1.4154 -1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3019 -1.7464 -0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6577 -2.2862 -0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2884 -1.0685 1.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1277 0.4345 2.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3703 0.8967 2.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1075 1.0585 -3.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6929 0.7138 -2.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8027 2.0774 -1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9657 1.3661 -1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8380 2.2453 0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3313 -2.4752 -0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3640 -1.6542 1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9405 2.6268 1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9784 3.7774 0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4968 2.7506 -0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6610 1.6618 -2.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9740 3.2407 -1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7732 -0.4180 -1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5101 1.9029 -0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1825 3.0583 -0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2424 1.9873 -1.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0396 1.0054 1.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4480 0.4080 2.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6963 2.1348 2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8027 0.8112 -0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6241 4.1220 1.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4630 -1.6215 -0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8759 -4.1357 1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5855 -2.1995 -1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8665 -2.0265 -2.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8323 0.5281 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7384 -2.5301 0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8023 -1.4849 -3.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0259 -0.7500 2.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5647 -1.7493 2.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7334 0.7040 -1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7816 -2.1509 -0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6710 0.0073 4.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 41 1 0 0 0 0
2 35 1 0 0 0 0
2 92 1 0 0 0 0
3 37 1 0 0 0 0
3 93 1 0 0 0 0
4 38 1 0 0 0 0
4 94 1 0 0 0 0
5 38 2 0 0 0 0
6 41 1 0 0 0 0
6 44 1 0 0 0 0
7 42 1 0 0 0 0
7 99 1 0 0 0 0
8 43 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 46 1 0 0 0 0
10104 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
12 21 1 0 0 0 0
12 47 1 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
13 28 1 0 0 0 0
14 19 1 0 0 0 0
14 23 1 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 48 1 0 0 0 0
16 18 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 26 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 20 1 0 0 0 0
19 30 2 0 0 0 0
20 24 1 0 0 0 0
20 32 1 0 0 0 0
20 53 1 0 0 0 0
21 30 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 29 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 27 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 27 1 0 0 0 0
24 33 1 0 0 0 0
24 38 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 29 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 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 69 1 0 0 0 0
29 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
31 74 1 0 0 0 0
32 34 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
33 37 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
34 37 1 0 0 0 0
34 39 1 0 0 0 0
34 40 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
36 81 1 0 0 0 0
36 82 1 0 0 0 0
36 83 1 0 0 0 0
37 84 1 0 0 0 0
39 85 1 0 0 0 0
39 86 1 0 0 0 0
39 87 1 0 0 0 0
40 88 1 0 0 0 0
40 89 1 0 0 0 0
40 90 1 0 0 0 0
41 42 1 0 0 0 0
41 91 1 0 0 0 0
42 43 1 0 0 0 0
42 95 1 0 0 0 0
43 45 1 0 0 0 0
43 96 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
44 97 1 0 0 0 0
45 98 1 0 0 0 0
46100 1 0 0 0 0
46101 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4aR,6aS,6aS,6bR,8aS,9R,10S,12aR,14bS)-3-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
4.2 InChl
InChI=1S/C36H58O10/c1-31(2)15-20-19-7-8-23-32(3)11-10-25(46-29-28(42)27(41)26(40)21(17-37)45-29)33(4,18-38)22(32)9-12-35(23,6)34(19,5)13-14-36(20,30(43)44)16-24(31)39/h7,20-29,37-42H,8-18H2,1-6H3,(H,43,44)/t20-,21+,22-,23-,24-,25-,26+,27+,28+,29-,32-,33-,34+,35+,36+/m0/s1
4.3 InChlKey
JAJHTUPNVRLALX-GCVXGYGSSA-N
4.4 Canonical SMILES
C[C@]12CC[C@@H]([C@@]([C@H]1CC[C@@]3([C@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC([C@H](C5)O)(C)C)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@@H]([C@@H]([C@H](O6)CO)O)O)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
