3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 1 0 0 0 0 0999 V2000
2.5290 -0.4228 -1.1154 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0370 -2.5520 -0.3199 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6346 0.5611 0.1214 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4890 1.2453 0.2035 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1154 -1.2552 -1.9065 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0622 0.9536 -1.8000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9588 2.2709 0.7710 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3056 -4.0697 0.3785 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6690 -5.1581 1.5479 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1205 2.7170 2.4958 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4240 1.3971 2.1157 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5246 1.5307 -1.7267 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2027 -0.9328 -0.7471 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7893 -1.8426 0.0051 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1887 -1.0177 1.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3392 0.3970 0.6853 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3143 0.4533 -0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6514 -1.1706 -0.2726 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1904 -3.1653 0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7049 -0.0220 -0.4129 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8506 0.0609 -1.4215 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1163 0.6295 -0.7799 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1029 -3.4371 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8132 1.9050 0.0064 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6240 1.6937 0.9465 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0669 1.5855 -1.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0471 -4.2448 0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2284 2.9851 1.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5864 1.0727 0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8876 1.1923 0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0012 1.6960 0.9169 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9965 0.8018 -1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2235 1.8091 0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2189 0.9148 -1.7523 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3324 1.4184 -1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1290 -1.1204 -1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6677 -1.9753 -0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4020 -1.0477 2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1145 -1.3953 1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1252 1.1482 1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7502 -0.8272 0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9528 -0.7697 0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5551 0.6638 -2.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6011 -0.1176 -0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5595 -4.4056 0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6084 2.7273 -0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8565 0.9433 1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3537 2.5422 -0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7992 1.5790 -1.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0474 3.3747 2.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9213 3.7485 0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3789 -1.8080 -1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6535 1.6042 -2.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1407 1.5535 1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9118 -4.7758 0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8824 3.5526 2.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9370 2.0059 1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1557 0.4045 -1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0835 2.2035 0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2980 0.6094 -2.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1833 1.8971 -1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 20 1 0 0 0 0
2 18 1 0 0 0 0
2 23 1 0 0 0 0
3 16 1 0 0 0 0
3 29 1 0 0 0 0
4 20 1 0 0 0 0
4 25 1 0 0 0 0
5 21 1 0 0 0 0
5 52 1 0 0 0 0
6 22 1 0 0 0 0
6 53 1 0 0 0 0
7 24 1 0 0 0 0
7 54 1 0 0 0 0
8 27 1 0 0 0 0
8 55 1 0 0 0 0
9 27 2 0 0 0 0
10 28 1 0 0 0 0
10 56 1 0 0 0 0
11 29 2 0 0 0 0
12 35 1 0 0 0 0
12 61 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
17 26 2 0 0 0 0
18 41 1 0 0 0 0
19 23 2 0 0 0 0
19 27 1 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
21 43 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
24 25 1 0 0 0 0
24 46 1 0 0 0 0
25 28 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 57 1 0 0 0 0
32 34 2 0 0 0 0
32 58 1 0 0 0 0
33 35 2 0 0 0 0
33 59 1 0 0 0 0
34 35 1 0 0 0 0
34 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4aS,6S,7aS)-6-(4-hydroxybenzoyl)oxy-7-methylidene-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-carboxylic acid
4.2 InChl
InChI=1S/C23H26O12/c1-9-14(33-21(31)10-2-4-11(25)5-3-10)6-12-13(20(29)30)8-32-22(16(9)12)35-23-19(28)18(27)17(26)15(7-24)34-23/h2-5,8,12,14-19,22-28H,1,6-7H2,(H,29,30)/t12-,14+,15-,16-,17-,18+,19-,22+,23+/m1/s1
4.3 InChlKey
KTIXJARWPDGSCI-JJOYARITSA-N
4.4 Canonical SMILES
C=C1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)C4=CC=C(C=C4)O
4.5 lsomeric SMILES
-
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
