3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
-1.4813 2.4753 -0.4480 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8166 -2.8142 -1.0965 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8813 -2.7745 0.4885 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9095 2.2335 -1.4595 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7173 2.3469 -0.9437 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5178 -0.9838 0.2275 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3711 -3.2352 0.0184 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2209 0.4366 0.6720 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7880 -0.6749 -0.3392 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7183 0.7913 0.6522 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5708 1.7871 0.4249 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6008 -1.9811 0.0468 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6017 -0.3951 0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9696 -1.7035 0.7082 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7496 -0.8210 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8647 1.7497 -0.1164 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7381 1.9344 -0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0550 -0.3418 -1.8355 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5532 0.4000 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1870 1.3506 2.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3760 -2.0102 -0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8805 0.2780 0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8647 1.3981 0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8274 -2.1361 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5101 1.3364 1.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9221 1.3532 -0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9311 0.0895 1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5516 2.3522 1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0365 -2.5856 0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7914 -0.4276 -0.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6056 -0.3007 0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8235 -1.6379 1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4056 2.4890 0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5885 -1.0887 -2.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1182 -0.3317 -2.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6572 0.6219 -2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6236 2.2400 2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2406 1.6510 1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0829 0.6036 2.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8465 -2.9464 -0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2527 -3.6278 -0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5023 -3.5684 0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8395 2.2473 -1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3859 2.3767 0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0944 0.4201 1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7529 1.3799 2.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1886 2.1844 1.8663 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4599 1.3936 -1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5330 0.4450 -0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6002 2.2097 -0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 17 1 0 0 0 0
2 12 1 0 0 0 0
2 41 1 0 0 0 0
3 14 1 0 0 0 0
3 42 1 0 0 0 0
4 16 1 0 0 0 0
4 43 1 0 0 0 0
5 17 2 0 0 0 0
6 22 1 0 0 0 0
6 24 1 0 0 0 0
7 24 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 18 1 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
10 20 1 0 0 0 0
11 16 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
15 19 1 0 0 0 0
15 21 2 0 0 0 0
16 19 1 0 0 0 0
16 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 22 2 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 24 1 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
23 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,8R,9S,12S,14R,15S,16R)-8,14,15-trihydroxy-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione
4.2 InChl
InChI=1S/C19H24O7/c1-7(2)13-11-8(5-10(21)25-13)19(4)15-14(12(11)22)26-17(24)18(15,3)6-9(20)16(19)23/h5,7,9,12,14-16,20,22-23H,6H2,1-4H3/t9-,12-,14-,15+,16-,18+,19-/m1/s1
4.3 InChlKey
AEGWYWSJGKOLGB-ZLNDBNLZSA-N
4.4 Canonical SMILES
CC(C)C1=C2C(C3C4C(CC(C(C4(C2=CC(=O)O1)C)O)O)(C(=O)O3)C)O
4.5 lsomeric SMILES
CC(C)C1=C2[C@H]([C@@H]3[C@H]4[C@](C[C@H]([C@H]([C@@]4(C2=CC(=O)O1)C)O)O)(C(=O)O3)C)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 |
| 多岁罗汉松是 |
Manyspike Podocarpus Seed |
Podocarpus polystachyus |
| 菲律宾罗汉松 |
- |
- |
| 竹柏 |
Nagai Podocarpus |
Myrica nagi [Syn. Podocarpus nagi] |
7. 相关靶点
8. 相关疾病
