3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 86 0 1 0 0 0 0 0999 V2000
2.6272 -2.2369 -2.1906 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5368 0.8716 -1.3576 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1361 2.6611 0.5526 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0414 2.6134 -1.7136 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7320 0.1763 -0.3458 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2020 -0.9481 -0.9067 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0663 -0.1517 -1.0548 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5263 0.6044 0.6373 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6927 -2.1970 -0.7143 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5660 -0.8727 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3833 -0.6365 0.1843 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1355 -1.6978 -0.9713 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1056 0.4938 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1132 1.5409 -0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9231 -0.6064 0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3175 0.5202 -0.4979 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9267 0.1003 1.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2609 1.9013 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5081 -0.8486 -2.4366 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6831 -1.9547 0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3397 1.5811 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2645 -1.9755 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5227 0.7581 0.0687 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7360 1.9534 0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2765 0.6751 2.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5768 0.0068 -1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6371 -1.7442 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2552 -0.8511 2.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1611 2.0248 -0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9043 0.5792 -0.6943 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1663 0.3434 0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2957 -1.1070 1.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2852 1.3979 1.6084 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8086 -1.3806 2.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7404 -1.5942 1.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9942 0.1427 -2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6172 -2.5658 0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4110 -3.0238 -1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3474 -0.6097 -0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7879 -2.0425 -0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6248 2.3474 -0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1843 1.7746 -1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4274 0.2831 0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4830 -0.7896 1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4724 0.9697 1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0205 0.0782 1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7751 2.7869 0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1908 2.0096 -0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3893 -0.8828 -3.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1340 -1.6925 -2.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0522 0.0632 -2.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7016 -2.1328 1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1942 -2.8004 0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7270 2.5816 -0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8371 -2.9602 -0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5635 0.8465 0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1631 2.8769 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8324 2.0270 1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5716 1.4810 2.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1764 0.8949 2.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8445 -0.2477 2.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3485 -1.7573 -1.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4064 -2.7302 0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7264 -1.6268 -0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9494 -0.0360 2.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3392 -0.9533 2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8025 -1.7743 2.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6404 -1.0834 -1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5092 0.2593 -2.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6312 -3.2051 -2.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2539 0.3076 -1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9402 1.6518 -0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7268 0.1326 -1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0200 3.6296 0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6693 -1.7332 0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4878 1.2799 2.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1900 2.4152 1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4553 -0.9147 3.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7990 -2.4580 2.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7883 -1.0085 2.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0881 -1.4916 0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4227 -1.0269 1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8234 -2.6521 1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 70 1 0 0 0 0
2 23 1 0 0 0 0
2 71 1 0 0 0 0
3 29 1 0 0 0 0
3 74 1 0 0 0 0
4 29 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 19 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
7 36 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 18 1 0 0 0 0
8 25 1 0 0 0 0
9 12 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 13 1 0 0 0 0
10 22 2 0 0 0 0
11 15 1 0 0 0 0
11 20 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
13 21 2 0 0 0 0
14 21 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 23 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 26 1 0 0 0 0
16 29 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 24 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 22 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
22 55 1 0 0 0 0
23 24 1 0 0 0 0
23 56 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 30 1 0 0 0 0
26 68 1 0 0 0 0
26 69 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
30 31 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
32 34 1 0 0 0 0
32 35 1 0 0 0 0
32 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
35 81 1 0 0 0 0
35 82 1 0 0 0 0
35 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[(3R,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
4.2 InChl
InChI=1S/C31H48O4/c1-18(2)19(3)9-10-20(27(34)35)26-23(32)17-31(8)22-11-12-24-28(4,5)25(33)14-15-29(24,6)21(22)13-16-30(26,31)7/h11,13,18,20,23-26,32-33H,3,9-10,12,14-17H2,1-2,4-8H3,(H,34,35)/t20-,23-,24+,25-,26+,29-,30-,31+/m1/s1
4.3 InChlKey
LADJWZMBZBVBSB-HSGZZQKSSA-N
4.4 Canonical SMILES
CC(C)C(=C)CCC(C1C(CC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C)O)C(=O)O
4.5 lsomeric SMILES
CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C)O)C(=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
| 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 |
| 茯苓皮 |
Indian Bread peel |
Exodermis Poria |
| 茯神 |
Indian Bread with Pine |
Poria |
7. 相关靶点
8. 相关疾病
