3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
1.6956 0.2741 0.5042 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5515 -1.8813 0.8948 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9506 -2.2495 -0.1199 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9595 -2.2932 0.9818 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6869 -0.1776 -0.0835 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9801 0.4888 -0.6903 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5236 0.8765 -0.1057 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2942 -0.4017 -0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0100 -0.6463 1.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 1.2812 -1.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5090 -0.9069 0.8313 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2559 1.8826 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2616 -1.5264 1.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1411 2.1461 0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2448 -1.4422 -0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8658 0.4800 -0.3227 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4721 1.4998 -1.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1228 2.5917 0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5320 0.4326 -1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2575 -1.5839 -1.6280 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1612 2.9059 1.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2751 -0.8537 -0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0168 0.9673 0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6644 -1.8637 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7745 0.6861 -1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1562 0.2113 2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1577 -1.2006 1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4699 2.1670 -1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8243 0.4859 -2.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8343 -0.0720 1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0139 1.7924 0.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6795 2.5491 -0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0748 -2.5204 1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4676 -1.7220 2.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2106 -1.2769 -1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8842 -2.3054 -0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7315 -1.7899 -0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0053 1.3698 -2.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6659 2.5250 -1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3851 3.5061 1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4330 -0.1898 -1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3686 0.8737 -2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7725 1.2407 -0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2682 -1.9263 -1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7599 -2.4691 -1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7745 -1.2952 -2.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6601 2.2464 2.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7062 3.7138 2.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9077 3.3688 0.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4853 -1.2940 -1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1227 -0.6911 -1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1669 0.3246 1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9552 1.0299 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8106 1.9629 0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6765 -2.1201 1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2420 -2.9102 0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 16 1 0 0 0 0
2 11 1 0 0 0 0
2 55 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 7 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 25 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
8 11 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 13 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 17 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
12 18 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 18 2 0 0 0 0
14 21 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 22 1 0 0 0 0
16 23 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 24 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2'R,3S,4aR,8R,8aS)-3-hydroxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid
4.2 InChl
InChI=1S/C20H32O4/c1-13-6-7-14-17(2,3)15(21)8-9-19(14,5)20(13)11-10-18(4,24-20)12-16(22)23/h6,14-15,21H,7-12H2,1-5H3,(H,22,23)/t14-,15+,18-,19+,20-/m1/s1
4.3 InChlKey
NRFUGXICRLTIFH-RNEXODBNSA-N
4.4 Canonical SMILES
CC1=CC[C@H]2[C@@]([C@@]13CC[C@](O3)(C)CC(=O)O)(CC[C@@H](C2(C)C)O)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
7. 相关靶点
8. 相关疾病
