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
3.0278 1.0418 0.4838 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4887 1.7531 -1.1191 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1856 -2.1337 -1.8490 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8273 -2.1108 0.9694 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6016 -0.8023 -2.3295 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4985 -2.1339 2.4062 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8012 1.4001 3.0972 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2174 0.6173 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9015 0.1355 -0.6954 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2985 0.0448 1.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3966 -1.4690 -0.8610 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3338 -0.9863 0.2462 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6532 -0.2991 -1.5058 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6003 -0.0485 1.2080 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0370 0.6182 -0.4496 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7236 -1.3702 -0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2933 2.1581 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4475 0.1499 -0.8213 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6666 0.8262 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0686 -1.4513 1.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2640 -2.0950 0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3632 2.2763 -0.4185 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8656 1.5893 -0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5434 0.5385 2.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9056 -2.0298 -1.6584 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2909 3.7810 -0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0109 0.3709 -1.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5541 0.5100 2.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2883 0.2480 1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6954 -2.2185 -0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1983 -0.4782 -0.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3235 0.2695 -2.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7953 -0.5767 1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2456 0.0695 0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5164 2.5779 0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2574 2.4848 0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1836 2.6056 -0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3811 0.4784 -0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5016 -0.9383 -0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4245 0.5709 -1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4199 0.6914 0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1281 -3.1691 0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4816 2.1210 0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0991 1.7235 -1.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0015 -0.2440 2.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3303 1.1340 1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9102 -1.5892 -1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7880 -3.1052 -1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3855 -1.8954 -2.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8098 -1.4882 -2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0690 -2.5604 1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1177 -1.4676 -1.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5679 4.2239 -0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2204 4.0198 -1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2040 4.2626 -0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4211 1.7652 3.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
2 22 1 0 0 0 0
3 11 1 0 0 0 0
3 50 1 0 0 0 0
4 12 1 0 0 0 0
4 51 1 0 0 0 0
5 13 1 0 0 0 0
5 52 1 0 0 0 0
6 20 2 0 0 0 0
7 24 1 0 0 0 0
7 56 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 16 1 0 0 0 0
9 19 1 0 0 0 0
9 27 1 0 0 0 0
10 20 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
14 24 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
16 21 2 0 0 0 0
16 25 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 23 2 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 26 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-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/C19H30O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-7,11,13-18,20,22-24H,8-9H2,1-4H3/b6-5+/t11-,13-,14+,15+,16-,17+,18+/m0/s1
4.3 InChlKey
SZOPSAFLRCYJCX-RBOSQNBPSA-N
4.4 Canonical SMILES
CC1=CC(=O)CC(C1C=CC(C)OC2C(C(C(C(O2)CO)O)O)O)(C)C
4.5 lsomeric SMILES
CC1=CC(=O)CC([C@H]1/C=C/[C@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)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
