3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-0.9671 -2.9820 -0.3268 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1859 0.0366 -0.0342 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7422 2.0132 -0.8924 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7039 1.6909 -1.8525 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2460 -0.9433 0.5013 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1626 -0.1914 0.8072 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0928 -2.0494 -0.5729 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8632 0.1426 -0.5734 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1407 -2.1009 -1.4479 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2728 -1.1486 -1.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0190 1.2210 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9350 -1.4876 1.7693 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9037 1.1500 1.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0473 -1.0680 1.7384 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3096 -2.7260 -1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4239 0.0364 0.7120 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6226 2.4408 0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4122 -1.2241 1.5630 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1182 2.0629 1.6714 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2321 1.7529 -2.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3907 0.6878 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5980 0.0693 -0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4989 1.2946 1.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5917 1.3222 -1.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0667 0.5971 -1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0890 -2.5459 -2.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1067 -1.6511 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6263 -0.9087 -2.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7231 -2.5451 1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6294 -0.9361 2.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1347 1.7265 1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5262 0.9574 2.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3449 -2.0191 1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9669 -0.5665 2.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5340 -1.3031 2.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8639 -3.2640 -0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9605 -2.0055 -1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0389 -3.4728 -1.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4709 3.1296 0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8335 3.0094 -0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9509 -1.1111 2.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8819 -2.0620 1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9113 1.6044 2.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8260 2.9761 2.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6385 0.9853 -2.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2929 2.1128 -2.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9392 2.5912 -2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7487 -0.1281 -0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1495 1.4786 -0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3887 0.3353 0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5467 -0.0093 0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5763 -0.7685 -0.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7853 1.2482 2.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4929 1.4153 2.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2528 2.2008 1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7714 2.8400 -1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 5 1 0 0 0 0
2 16 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 12 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 17 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
12 18 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 19 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 22 1 0 0 0 0
16 23 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 24 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(1aS,2'S,2aS,6aS,7S,7aS)-2',3,3,6a,7a-pentamethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl]acetic acid
4.2 InChl
InChI=1S/C20H32O4/c1-16(2)7-6-8-18(4)13(16)11-14-19(5,23-14)20(18)10-9-17(3,24-20)12-15(21)22/h13-14H,6-12H2,1-5H3,(H,21,22)/t13-,14-,17-,18-,19-,20-/m0/s1
4.3 InChlKey
CMOXPNCOCAKUIY-LMYCGTSZSA-N
4.4 Canonical SMILES
C[C@]1(CC[C@]2(O1)[C@]3(CCCC([C@@H]3C[C@H]4[C@@]2(O4)C)(C)C)C)CC(=O)O
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
