3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 86 0 1 0 0 0 0 0999 V2000
2.6879 0.6714 3.0544 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0446 -1.9537 -1.9276 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8491 -3.1436 -0.0059 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7467 -3.1926 1.4666 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8345 -3.1410 -0.8026 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7550 -0.1873 0.1729 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1320 0.5217 1.2550 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0742 -0.4028 0.9523 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8517 1.6042 1.7594 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2426 0.9271 1.7293 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4668 0.9337 0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0374 -1.4600 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0667 0.1325 -0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3844 -1.1465 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4517 0.4705 -0.8863 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3070 -0.7544 0.1247 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0272 0.6918 -1.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5128 -0.3597 2.4855 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0869 2.2043 1.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2106 1.5072 0.0169 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3083 2.6828 0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3354 -0.7968 -0.9979 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5604 -0.8158 1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2242 1.0217 -2.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0529 -2.0794 -0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4922 2.0310 -0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5650 -1.4419 0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8735 -1.1069 0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3823 3.2837 -1.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6664 1.4133 -0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2169 -0.1243 -0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4470 -2.6619 0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4548 1.3246 -0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3096 -0.5625 -2.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0513 2.3698 -1.4688 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9178 1.5399 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9326 -1.2233 1.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8583 2.4636 1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5926 1.9793 2.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9624 1.6054 1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0254 -2.1829 0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5672 -1.9778 -1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3164 -1.0737 -1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9946 -2.0299 -0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4797 0.0151 -0.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5127 0.1147 -1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6716 1.5501 -0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1131 1.0986 -1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1667 -1.1966 2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3527 -0.7794 3.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0567 0.2352 3.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3722 2.0415 2.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3552 3.0191 1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4540 1.0546 0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8442 3.4107 1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9519 3.2272 -0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8727 -1.5250 -1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2929 -0.5716 -1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4315 -1.6013 1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7012 0.1193 1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6747 0.3054 -2.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1676 1.1973 -2.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6392 1.9467 -2.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2879 -0.0898 3.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0863 -0.7846 1.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6337 -1.7627 0.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8338 -2.1305 -0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6946 -1.1092 0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3119 3.4723 -1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5899 3.2516 -2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2216 4.1575 -0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5821 1.8046 -0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7581 0.5200 0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8656 -2.8091 -2.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8389 1.5440 0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5673 0.0980 -2.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1363 -1.6038 -2.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3105 -3.9914 1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0180 2.2153 -1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1162 3.3789 -1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7025 2.3416 -2.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5933 1.3653 -0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0773 2.5651 0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2108 0.8642 0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 64 1 0 0 0 0
2 25 1 0 0 0 0
2 74 1 0 0 0 0
3 25 2 0 0 0 0
4 32 1 0 0 0 0
4 78 1 0 0 0 0
5 32 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 18 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 37 1 0 0 0 0
9 10 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 40 1 0 0 0 0
11 13 2 0 0 0 0
11 19 1 0 0 0 0
12 14 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 20 1 0 0 0 0
15 22 1 0 0 0 0
15 24 1 0 0 0 0
16 23 1 0 0 0 0
16 25 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 21 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 21 1 0 0 0 0
20 26 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 27 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 28 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
26 29 1 0 0 0 0
26 30 2 0 0 0 0
27 32 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 31 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 72 1 0 0 0 0
30 73 1 0 0 0 0
31 33 1 0 0 0 0
31 34 2 0 0 0 0
33 35 1 0 0 0 0
33 36 1 0 0 0 0
33 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 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
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid
4.2 InChl
InChI=1S/C31H48O5/c1-18(2)20(5)9-10-21(28(35)36)27-25(32)17-31(8)24-12-11-22(19(3)4)29(6,15-14-26(33)34)23(24)13-16-30(27,31)7/h18,21-22,25,27,32H,3,5,9-17H2,1-2,4,6-8H3,(H,33,34)(H,35,36)/t21-,22+,25-,27+,29+,30-,31+/m1/s1
4.3 InChlKey
GKXXWKRLARTIQL-SMFZDKLCSA-N
4.4 Canonical SMILES
CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C)O)C(=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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 丁公藤 |
Stem of Taiwan Erycibe |
Caulis Erycibes |
| 茯苓 |
Indian Bread |
Poria |
7. 相关靶点
8. 相关疾病
