3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
87 91 0 1 0 0 0 0 0999 V2000
-6.2368 0.6966 -0.1509 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7081 -2.6792 1.2235 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3441 -1.1440 2.2126 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5402 -0.4367 -2.3557 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5543 -2.3138 -1.5535 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6418 2.8648 -2.1744 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6752 2.1478 1.5923 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2601 -1.1424 0.1792 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7142 -0.9497 -0.5334 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4745 0.2578 0.2194 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5334 0.1443 0.2698 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0145 0.2668 0.6251 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9707 0.2800 -0.2803 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7584 -0.8174 -0.2252 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7208 -1.0614 -0.1913 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6290 -2.1466 -0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3781 1.3175 0.9511 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5408 -2.2841 -0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7773 1.4756 0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0856 -2.1999 -0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0094 -2.1238 -1.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9577 1.2755 0.3596 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3189 -0.8614 -0.0394 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6110 1.6721 0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4490 -1.7304 1.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5489 -0.5139 -2.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1140 -0.6600 -0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3481 0.7238 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2244 0.0664 2.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8937 0.5392 0.3083 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0500 1.6649 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8811 -1.6053 1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7922 2.6921 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8130 -1.8829 1.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8835 -1.3079 -1.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9206 2.9572 -1.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5626 3.6828 0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0183 1.5342 0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3918 1.6012 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5065 0.5934 -0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6018 -0.1840 1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8951 0.5395 -1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5611 -0.5025 -1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2058 -3.1565 -0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6564 -1.8897 -1.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4839 1.0682 2.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1112 2.2969 0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0531 -3.0072 -1.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5666 -2.7527 0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7000 1.9440 -0.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3157 2.1733 0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6155 -2.9071 -0.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1469 -2.6131 0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5095 -3.0972 -0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0445 -1.8583 -2.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8675 1.2239 1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0026 2.1603 -0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5548 2.3380 1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0325 -1.0885 2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9343 -2.7098 1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4931 -1.9153 2.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9868 0.4129 -2.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0511 -1.2868 -2.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5041 -0.3488 -2.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1214 -0.5540 -1.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9198 -1.3538 -0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9463 0.6024 0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9439 1.3614 -0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2247 -0.9825 2.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1770 0.4716 2.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4640 0.5798 2.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8934 0.6362 1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0422 1.6338 -1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5061 2.6371 -0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5367 -2.9117 0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9070 -1.8631 1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4146 -1.6704 1.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5964 2.2672 -2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3032 3.9692 -1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8252 -3.0452 2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4497 4.7097 0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4802 3.4928 1.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8949 -0.7086 -3.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7635 3.0546 -3.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3349 1.9944 -1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0146 2.2722 0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8464 0.6074 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
1 38 1 0 0 0 0
2 32 1 0 0 0 0
2 80 1 0 0 0 0
3 32 2 0 0 0 0
4 35 1 0 0 0 0
4 83 1 0 0 0 0
5 35 2 0 0 0 0
6 36 1 0 0 0 0
6 84 1 0 0 0 0
7 38 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
10 40 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
13 42 1 0 0 0 0
14 20 1 0 0 0 0
14 23 1 0 0 0 0
14 43 1 0 0 0 0
15 21 1 0 0 0 0
15 27 1 0 0 0 0
15 32 1 0 0 0 0
16 20 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 21 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
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 28 1 0 0 0 0
22 33 1 0 0 0 0
22 56 1 0 0 0 0
23 30 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
24 31 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 28 1 0 0 0 0
27 65 1 0 0 0 0
27 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
29 71 1 0 0 0 0
30 31 1 0 0 0 0
30 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
33 36 1 0 0 0 0
33 37 2 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
36 78 1 0 0 0 0
36 79 1 0 0 0 0
37 81 1 0 0 0 0
37 82 1 0 0 0 0
38 39 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
4. 国际命名与标识
4.1 IUPAC Name
(1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bS)-9-acetyloxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid
4.2 InChl
InChI=1S/C32H48O7/c1-18(17-33)20-9-14-32(27(37)38)16-15-29(4)21(25(20)32)7-8-22-28(3)12-11-24(39-19(2)34)31(6,26(35)36)23(28)10-13-30(22,29)5/h20-25,33H,1,7-17H2,2-6H3,(H,35,36)(H,37,38)/t20-,21+,22+,23+,24+,25+,28+,29+,30+,31-,32-/m0/s1
4.3 InChlKey
LIKVRUAPPXCRHS-ZESURFQCSA-N
4.4 Canonical SMILES
CC(=O)OC1CCC2(C3CCC4C5C(CCC5(CCC4(C3(CCC2C1(C)C(=O)O)C)C)C(=O)O)C(=C)CO)C
4.5 lsomeric SMILES
CC(=O)O[C@@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H]5[C@@H](CC[C@@]5(CC[C@]4([C@@]3(CC[C@H]2[C@]1(C)C(=O)O)C)C)C(=O)O)C(=C)CO)C
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 刺三加 |
Trifoliate Acanthopanax |
Acanthopanax trifoliatus |
7. 相关靶点
8. 相关疾病
