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
-2.2592 0.2967 -0.5649 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5253 -1.1934 -0.0991 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8065 -1.6668 1.9892 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4111 -3.0272 0.9444 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8721 0.1611 0.0197 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6761 -2.3751 -2.1008 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0368 2.2922 -2.2881 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4065 4.4134 1.5374 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4648 -0.8386 1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2064 -0.1379 0.3924 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5217 -1.0673 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7107 -0.8532 -0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6729 -1.6267 0.8588 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1794 -1.3988 0.7340 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9244 -1.0729 -0.3536 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4903 0.0477 0.3493 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6464 0.4840 -0.8507 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0945 0.0011 2.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0609 -2.1982 1.6265 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2489 -0.7021 -1.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9554 -1.7424 -1.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5125 -1.5919 -1.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4263 1.3191 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8532 1.9589 -1.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7436 2.3181 0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9662 3.7683 0.3453 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6831 4.4320 -0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4215 -0.2098 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9680 -0.1199 -0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3317 -1.6977 0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6195 -2.0976 0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2957 -1.1766 1.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1595 -1.6584 -1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2985 0.6940 1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9021 -0.1024 -1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9207 -0.5395 2.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5047 0.9473 1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3564 0.2313 2.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3308 -2.0552 2.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6152 -2.8835 0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9313 -2.7057 2.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0371 0.3585 -1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0106 -1.2516 -2.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1431 -2.0967 -2.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1821 1.5633 -0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8924 2.1761 -1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5502 2.5926 -0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9884 2.0841 1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7582 -1.4982 1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7402 -3.4459 0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1023 1.1053 0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7459 3.9025 -0.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1759 3.2365 -2.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1021 4.3812 0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3096 3.9650 -1.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8576 5.4956 -0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2488 4.0045 1.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 15 1 0 0 0 0
2 20 1 0 0 0 0
3 14 1 0 0 0 0
3 49 1 0 0 0 0
4 13 1 0 0 0 0
4 50 1 0 0 0 0
5 16 1 0 0 0 0
5 51 1 0 0 0 0
6 21 2 0 0 0 0
7 24 1 0 0 0 0
7 53 1 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 18 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
10 28 1 0 0 0 0
11 21 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 20 1 0 0 0 0
12 22 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 34 1 0 0 0 0
17 24 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
22 44 1 0 0 0 0
23 25 2 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 26 1 0 0 0 0
25 48 1 0 0 0 0
26 27 1 0 0 0 0
26 52 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
(4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-5,5-dimethyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one
4.2 InChl
InChI=1S/C19H30O8/c1-10(21)4-5-13-11(6-12(22)7-19(13,2)3)9-26-18-17(25)16(24)15(23)14(8-20)27-18/h4-6,10,13-18,20-21,23-25H,7-9H2,1-3H3/b5-4+/t10-,13+,14-,15-,16+,17-,18-/m1/s1
4.3 InChlKey
CIEXYBWLSDBXKL-YIOPDIOLSA-N
4.4 Canonical SMILES
CC(C=CC1C(=CC(=O)CC1(C)C)COC2C(C(C(C(O2)CO)O)O)O)O
4.5 lsomeric SMILES
C[C@H](/C=C/[C@H]1C(=CC(=O)CC1(C)C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
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
