3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 50 0 1 0 0 0 0 0999 V2000
-1.1875 1.1582 -1.2662 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9621 1.9801 0.4980 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4049 -0.6891 0.0762 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1009 1.5566 1.2225 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5528 -2.8746 -0.5049 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2537 0.3757 -0.0636 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3428 1.5889 -0.1862 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5639 0.0158 -0.6912 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8847 -0.9803 0.3178 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1046 1.4560 -0.5296 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6261 -0.9613 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0831 0.1487 -0.5078 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6056 0.4145 0.5946 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5775 -2.3566 0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0318 -0.6111 1.8245 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1488 1.2790 0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7443 -1.1160 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4171 1.6848 0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4010 -2.0562 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7816 0.6189 -1.7942 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0756 -2.2562 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8643 -1.9133 -0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6542 1.9273 -1.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7488 1.6102 1.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5926 2.5211 0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3246 -0.3292 -1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2960 2.0454 -1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4883 0.2474 1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3212 -2.7823 -0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2348 -3.0712 0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5879 0.3584 2.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 -1.3546 2.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0722 -0.5852 2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8248 -1.1151 0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8707 2.5448 0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0113 -3.0640 0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8595 0.7464 -1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6472 -0.1064 -2.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4047 1.5858 -2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6246 -3.1470 0.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7210 1.0118 -1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6019 2.4603 -1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9017 2.5938 -1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4010 0.8277 0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2868 2.5615 1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5890 1.4077 2.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 10 1 0 0 0 0
2 16 1 0 0 0 0
3 13 1 0 0 0 0
3 22 1 0 0 0 0
4 16 2 0 0 0 0
5 22 2 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 27 1 0 0 0 0
11 19 2 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 20 1 0 0 0 0
13 18 1 0 0 0 0
13 28 1 0 0 0 0
14 21 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
17 21 2 0 0 0 0
17 34 1 0 0 0 0
18 23 1 0 0 0 0
18 24 1 0 0 0 0
18 35 1 0 0 0 0
19 22 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,4R,5R,10S,14S,17R)-10,14-dimethyl-5-propan-2-yl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadeca-8,12-diene-7,15-dione
4.2 InChl
InChI=1S/C19H22O5/c1-9(2)14-19-10(8-11(20)22-14)17(3)6-5-7-18(4)13(17)12(15(19)24-19)23-16(18)21/h5,7-9,12-15H,6H2,1-4H3/t12-,13+,14+,15+,17+,18-,19+/m0/s1
4.3 InChlKey
NGMZHPQMBVXJMC-DXNUVPBBSA-N
4.4 Canonical SMILES
CC(C)[C@@H]1[C@]23[C@H](O2)[C@@H]4[C@@H]5[C@@](C3=CC(=O)O1)(CC=C[C@@]5(C(=O)O4)C)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 百日青 |
Thitmin |
Podocarpus neriifolius |
| 习罗汉松 |
Musengerra Podocarpus |
Podocarpus gracilior |
7. 相关靶点
8. 相关疾病
