3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 1 0 0 0 0 0999 V2000
0.2131 0.3510 -0.3303 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2153 -0.8212 -0.0834 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6627 2.7813 -0.3410 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1924 2.5596 1.1529 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6979 0.2597 0.2584 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8288 -2.4377 1.4895 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3995 -0.7608 1.1159 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3354 1.4655 0.5965 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8822 -0.7209 -0.7614 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3786 -0.7346 -1.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1838 -0.9643 0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6244 0.3937 -0.5387 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1794 1.5851 0.2417 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5062 0.6065 -1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7072 1.6172 0.1954 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2999 0.2496 0.5356 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6290 -0.8529 -0.2871 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6937 -1.0062 0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0871 -0.5724 -2.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2493 -2.0204 -0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9057 0.8160 -0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4352 0.0774 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1212 -2.2387 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8132 0.3675 0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3523 -1.5359 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8526 0.5613 -1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7394 -0.1679 1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7654 -1.9099 1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8325 1.5596 1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5386 0.6278 -2.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9106 1.4696 -0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0588 1.9664 -0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1805 0.0757 1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8426 -0.7243 -1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8627 -0.9318 2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0819 -1.9798 0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9315 -0.8705 -2.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7496 -1.2091 -3.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2155 0.4636 -2.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4514 -2.0134 0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1187 -2.3669 -1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4547 -2.8511 -0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4777 1.6058 -1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1947 -2.3690 -0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5859 -3.0109 -0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6922 2.7213 -0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8740 2.2905 2.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8142 0.4187 -0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5383 -2.0227 2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3266 -0.6074 1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 12 1 0 0 0 0
2 17 1 0 0 0 0
3 13 1 0 0 0 0
3 46 1 0 0 0 0
4 15 1 0 0 0 0
4 47 1 0 0 0 0
5 16 1 0 0 0 0
5 48 1 0 0 0 0
6 23 1 0 0 0 0
6 49 1 0 0 0 0
7 24 1 0 0 0 0
7 50 1 0 0 0 0
8 24 2 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 25 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 18 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
14 21 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
16 33 1 0 0 0 0
17 23 1 0 0 0 0
17 34 1 0 0 0 0
18 22 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 22 2 0 0 0 0
21 43 1 0 0 0 0
22 24 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S)-4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclohexene-1-carboxylic acid
4.2 InChl
InChI=1S/C16H26O8/c1-16(2,9-5-3-8(4-6-9)14(21)22)24-15-13(20)12(19)11(18)10(7-17)23-15/h3,9-13,15,17-20H,4-7H2,1-2H3,(H,21,22)/t9-,10-,11-,12+,13-,15+/m1/s1
4.3 InChlKey
RQEWNDZNKBUWDH-LREAXHOUSA-N
4.4 Canonical SMILES
CC(C)(C1CCC(=CC1)C(=O)O)OC2C(C(C(C(O2)CO)O)O)O
4.5 lsomeric SMILES
CC(C)([C@H]1CCC(=CC1)C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)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
