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
-2.6023 1.1886 -1.9361 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0743 -0.9547 -0.8382 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1974 -0.5929 1.1090 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4046 0.8577 -0.2142 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3035 -2.6698 -0.5269 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8505 -1.2512 -0.9520 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9509 1.1513 0.6522 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7343 3.4842 -1.9279 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1378 2.8376 2.3931 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0933 -4.7338 0.1493 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3323 3.3141 1.0172 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2706 -4.0245 2.3163 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3370 -0.7239 -1.1140 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5975 0.1640 -0.9316 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8040 -2.1673 -0.8017 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0941 -0.3303 -0.2969 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7043 -0.8135 -1.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2749 -2.0775 -1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7750 0.9202 0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5005 -2.5592 0.6104 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2468 -0.5566 -0.1284 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4434 -1.2685 -0.7594 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8404 2.2308 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7612 -0.7829 -0.1554 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8240 0.7440 -0.1193 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7785 -1.7909 1.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5505 1.3256 0.4993 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7215 2.4139 -1.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0069 3.3456 1.0638 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9949 -3.8296 1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5389 2.8497 0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8158 4.2998 1.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0492 -0.6893 -2.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3159 -2.8593 -1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0285 0.7539 -0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7318 -0.5363 -1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9176 -2.9386 -1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8443 0.4616 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1561 -0.8613 0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4439 -1.1269 -1.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9121 -1.2040 0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9664 1.1312 -1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5805 -2.0179 2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4512 1.0269 1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9260 3.8944 0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3805 3.2800 0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5680 3.1996 -0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3001 -2.8174 0.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7353 -0.9074 -1.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8277 0.8244 1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6828 4.7871 0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9474 5.0822 1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8880 3.7741 1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3071 3.5933 2.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4233 -5.6006 0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3421 4.2849 0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 28 1 0 0 0 0
2 16 1 0 0 0 0
2 21 1 0 0 0 0
3 16 1 0 0 0 0
3 26 1 0 0 0 0
4 21 1 0 0 0 0
4 27 1 0 0 0 0
5 22 1 0 0 0 0
5 48 1 0 0 0 0
6 24 1 0 0 0 0
6 49 1 0 0 0 0
7 25 1 0 0 0 0
7 50 1 0 0 0 0
8 28 2 0 0 0 0
9 29 1 0 0 0 0
9 54 1 0 0 0 0
10 30 1 0 0 0 0
10 55 1 0 0 0 0
11 31 1 0 0 0 0
11 56 1 0 0 0 0
12 30 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 33 1 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
15 18 1 0 0 0 0
15 20 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
17 18 2 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 23 2 0 0 0 0
19 38 1 0 0 0 0
20 26 2 0 0 0 0
20 30 1 0 0 0 0
21 22 1 0 0 0 0
21 39 1 0 0 0 0
22 24 1 0 0 0 0
22 40 1 0 0 0 0
23 28 1 0 0 0 0
23 29 1 0 0 0 0
24 25 1 0 0 0 0
24 41 1 0 0 0 0
25 27 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
27 31 1 0 0 0 0
27 44 1 0 0 0 0
29 32 1 0 0 0 0
29 45 1 0 0 0 0
31 46 1 0 0 0 0
31 47 1 0 0 0 0
32 51 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4aS,7R,7aS)-4'-[(1S)-1-hydroxyethyl]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylic acid
4.2 InChl
InChI=1S/C20H24O12/c1-7(22)9-4-20(32-17(9)28)3-2-8-10(16(26)27)6-29-18(12(8)20)31-19-15(25)14(24)13(23)11(5-21)30-19/h2-4,6-8,11-15,18-19,21-25H,5H2,1H3,(H,26,27)/t7-,8+,11+,12+,13+,14-,15+,18-,19-,20+/m0/s1
4.3 InChlKey
GGLAWDIODKKBQZ-SZSWQRSVSA-N
4.4 Canonical SMILES
CC(C1=CC2(C=CC3C2C(OC=C3C(=O)O)OC4C(C(C(C(O4)CO)O)O)O)OC1=O)O
4.5 lsomeric SMILES
C[C@@H](C1=C[C@@]2(C=C[C@H]3[C@@H]2[C@@H](OC=C3C(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC1=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
