3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
-2.4947 -2.2222 -0.9907 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5730 0.2534 0.8222 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4277 -0.2097 -1.2602 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5063 -0.7845 0.0288 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6430 -4.5224 0.5884 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9792 2.7043 0.9776 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8683 2.2910 1.3809 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6796 2.7229 0.2782 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9076 0.4325 -0.5740 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5141 2.4972 -2.0199 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4008 -2.8240 -1.5823 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5672 -0.9087 0.8561 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3689 -2.1547 0.4272 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5712 0.2648 0.7130 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7377 -1.8746 1.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9681 -0.3897 0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2578 -0.6550 0.0915 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3544 1.0439 -0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7647 -3.4627 0.9229 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8198 0.4582 0.1583 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3784 0.7635 -1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6418 1.4401 0.9932 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0545 1.6008 0.4313 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6985 0.2419 0.1560 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2421 2.1620 -0.8777 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7553 -0.6524 -0.6521 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3278 -2.0538 -0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5635 3.8381 0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3299 -1.0046 1.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4349 0.9346 1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7256 -2.0500 2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5406 -2.4747 0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5149 -0.2731 -0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5854 0.0588 1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2705 -1.6132 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6193 -3.4562 2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8057 -3.6630 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0572 -2.9864 -1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6366 0.8909 -0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2323 1.2630 -2.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6792 1.1156 2.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0484 2.2206 -0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9622 -0.2400 1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5658 -0.2282 -1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2371 -5.3447 0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4725 -2.5481 0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2787 -2.0306 -1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9345 3.0103 0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8793 1.7726 2.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6829 0.8473 -1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7829 -3.7122 -1.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8385 4.1951 1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4720 3.5301 -0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0607 4.6478 -0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 38 1 0 0 0 0
2 17 1 0 0 0 0
2 20 1 0 0 0 0
3 17 1 0 0 0 0
3 21 1 0 0 0 0
4 20 1 0 0 0 0
4 26 1 0 0 0 0
5 19 1 0 0 0 0
5 45 1 0 0 0 0
6 22 1 0 0 0 0
6 48 1 0 0 0 0
7 23 1 0 0 0 0
7 49 1 0 0 0 0
8 25 1 0 0 0 0
8 28 1 0 0 0 0
9 24 1 0 0 0 0
9 50 1 0 0 0 0
10 25 2 0 0 0 0
11 27 1 0 0 0 0
11 51 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
18 21 2 0 0 0 0
18 25 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 22 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
23 42 1 0 0 0 0
24 26 1 0 0 0 0
24 43 1 0 0 0 0
26 27 1 0 0 0 0
26 44 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,4aS,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
4.2 InChl
InChI=1S/C17H26O11/c1-25-14(23)8-5-26-15(10-7(8)2-3-17(10,24)6-19)28-16-13(22)12(21)11(20)9(4-18)27-16/h5,7,9-13,15-16,18-22,24H,2-4,6H2,1H3/t7-,9-,10-,11-,12+,13-,15+,16+,17+/m1/s1
4.3 InChlKey
BUIDBCJSSFEBDL-DUMNYRKASA-N
4.4 Canonical SMILES
COC(=O)C1=COC(C2C1CCC2(CO)O)OC3C(C(C(C(O3)CO)O)O)O
4.5 lsomeric SMILES
COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC[C@@]2(CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)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
