3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 57 0 1 0 0 0 0 0999 V2000
-3.5412 -2.2117 1.2904 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9617 -0.4525 -1.0237 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3353 0.3490 -0.4876 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4951 -1.3600 0.7606 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1456 -0.1380 0.2705 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4233 0.5876 -0.2986 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8042 -0.1430 -0.0461 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1442 0.6431 -0.2298 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1032 -1.6033 -0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6398 -1.6948 -0.0345 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4471 2.0908 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4218 -2.1419 -0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1336 -0.1702 1.8203 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1846 2.8075 -0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0519 2.1285 0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7380 0.2052 -1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5370 0.3423 1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4734 -0.0120 0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5613 0.2649 -0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9519 2.8273 0.8285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8746 -0.3691 -0.4323 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8143 -1.8624 -0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0468 0.2749 -0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3323 -0.3621 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2808 0.5669 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1083 0.5967 -1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7569 -2.2822 0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3672 -1.6963 -1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5181 -2.1882 -0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5602 2.2306 1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3078 2.5800 -0.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5284 -1.8256 -1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3634 -3.2375 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1709 0.8314 2.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2246 -0.6501 2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9651 -0.7351 2.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2342 3.8579 -0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1482 2.8098 -1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9273 1.2806 -1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3196 -0.1392 -2.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4237 -0.2659 1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8778 1.3791 1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8985 0.2964 2.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7862 0.2903 1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3379 -1.0957 0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4476 -3.1774 1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7002 1.3437 -0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2680 -0.1351 -1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8595 2.4006 1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7999 3.8840 1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5436 -0.2383 -1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5969 -2.1007 0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7300 -2.3764 -0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0259 -2.3040 -0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0862 1.3450 -0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2162 -0.0323 -0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 46 1 0 0 0 0
2 16 1 0 0 0 0
2 51 1 0 0 0 0
3 24 1 0 0 0 0
3 56 1 0 0 0 0
4 24 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 25 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 20 2 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 24 1 0 0 0 0
23 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-5-[(1R,4aS,5S,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid
4.2 InChl
InChI=1S/C20H32O4/c1-13(11-18(23)24)5-7-15-14(2)6-8-16-19(15,3)10-9-17(22)20(16,4)12-21/h11,15-17,21-22H,2,5-10,12H2,1,3-4H3,(H,23,24)/b13-11+/t15-,16+,17-,19+,20-/m1/s1
4.3 InChlKey
TUWYNYPQCCGTMJ-PLGAWEPZSA-N
4.4 Canonical SMILES
CC(=CC(=O)O)CCC1C(=C)CCC2C1(CCC(C2(C)CO)O)C
4.5 lsomeric SMILES
C/C(=C\C(=O)O)/CC[C@@H]1C(=C)CC[C@H]2[C@]1(CC[C@H]([C@]2(C)CO)O)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
7. 相关靶点
8. 相关疾病
