3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 58 0 1 0 0 0 0 0999 V2000
-2.8139 0.7191 -0.7738 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8443 0.5829 1.7281 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7041 1.7433 1.0047 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3413 -1.2706 1.7797 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0823 -2.1501 -0.9617 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7815 -0.1939 2.7638 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0113 -2.2740 -0.3050 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6582 0.2390 -3.4759 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9081 0.6906 -0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6764 0.1555 0.3638 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1882 -0.0446 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6345 -1.3783 0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1575 -1.0976 0.9994 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7242 0.4779 -1.9912 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1540 2.2023 -0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5753 -0.9164 -0.4600 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3854 0.1195 1.5091 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2803 0.5253 0.5339 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3855 -0.4734 -1.3146 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3747 0.7591 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0451 -1.5439 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7163 -2.1414 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6639 2.1942 0.1410 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6266 1.5969 0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3412 -2.0643 0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8025 -0.1731 -2.7509 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6133 3.7160 0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4429 0.2048 1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0382 0.2497 -0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5709 -2.0170 1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3856 -0.1772 -0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0704 0.9569 1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6404 0.7377 -2.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4781 -0.5582 -2.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9284 1.1146 -2.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3456 2.4255 0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0245 2.5498 -0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2960 2.8028 -0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6105 -1.2515 -1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4977 -0.2444 0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0305 0.4840 -1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6710 -3.2250 0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8505 1.9130 -0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9283 1.8931 1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2669 0.0539 2.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4669 -3.1449 0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5906 -1.9180 -0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9470 -1.6702 1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5364 0.6384 -2.7944 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2178 -1.0525 -3.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0659 -1.3585 2.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5595 -1.9622 -1.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1693 -0.9369 2.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4606 4.0868 1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5664 4.1333 -0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1873 4.1062 -0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2896 1.0185 -3.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 10 1 0 0 0 0
2 45 1 0 0 0 0
3 18 1 0 0 0 0
3 23 1 0 0 0 0
4 13 1 0 0 0 0
4 51 1 0 0 0 0
5 16 1 0 0 0 0
5 52 1 0 0 0 0
6 17 1 0 0 0 0
6 53 1 0 0 0 0
7 21 2 0 0 0 0
8 26 1 0 0 0 0
8 57 1 0 0 0 0
9 10 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 12 1 0 0 0 0
10 20 1 0 0 0 0
11 21 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 22 2 0 0 0 0
12 25 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 30 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 19 1 0 0 0 0
16 31 1 0 0 0 0
17 18 1 0 0 0 0
17 32 1 0 0 0 0
18 40 1 0 0 0 0
19 26 1 0 0 0 0
19 39 1 0 0 0 0
20 24 2 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 27 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S)-4-hydroxy-3,5,5-trimethyl-4-[(E,3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
4.2 InChl
InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1
4.3 InChlKey
SWYRVCGNMNAFEK-PUVRWCMWSA-N
4.4 Canonical SMILES
CC1=CC(=O)CC(C1(C=CC(C)OC2C(C(C(C(O2)CO)O)O)O)O)(C)C
4.5 lsomeric SMILES
CC1=CC(=O)CC([C@]1(/C=C/[C@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C)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
