3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 1 0 0 0 0 0999 V2000
0.7809 1.9172 1.8924 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7380 -2.5313 -0.1032 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2639 -1.0470 1.1638 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2369 3.1211 0.1399 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8784 2.3646 -1.5976 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7292 -1.2636 -1.5119 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2969 2.3156 -1.1771 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0792 -3.2931 -1.7279 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6990 1.2408 -1.5309 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9393 -0.2451 0.8883 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0086 0.6549 0.0391 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5796 0.3943 0.2246 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4108 -0.2588 0.3041 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5928 2.0212 0.4641 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4845 -1.6950 1.0600 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0163 1.1857 0.2578 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8374 -1.1601 0.2369 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9468 0.5250 2.2243 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9821 2.2378 -0.1841 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0113 -1.8473 1.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4112 -1.0202 -1.0290 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3571 0.9084 -1.0358 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1731 1.0822 1.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3202 -1.5238 0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3327 1.3301 -0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7584 -2.3801 -0.9698 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8339 0.5369 -1.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2330 -0.7343 -0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7576 -2.8362 0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1716 0.4979 -1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0276 -2.1676 1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2903 1.4322 1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4643 -1.5591 -0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1426 0.2382 2.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8751 0.4058 2.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3659 3.2083 0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2713 -1.4666 2.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2301 -2.9219 1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8922 -0.4459 -1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9358 0.4724 -1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2636 1.0015 1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8130 0.6419 2.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9528 2.1507 1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0891 0.6270 -0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2027 1.1840 -1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7398 2.3383 -0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1295 -1.1376 0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3017 3.9296 0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1983 3.0340 -1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2855 -0.9944 -0.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6544 -1.5884 -2.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7382 2.7254 -0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8276 -3.0206 0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5727 -2.8550 1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2194 -3.6651 0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 15 1 0 0 0 0
2 26 1 0 0 0 0
3 13 1 0 0 0 0
3 47 1 0 0 0 0
4 14 1 0 0 0 0
4 48 1 0 0 0 0
5 19 1 0 0 0 0
5 49 1 0 0 0 0
6 21 1 0 0 0 0
6 51 1 0 0 0 0
7 22 1 0 0 0 0
7 52 1 0 0 0 0
8 26 2 0 0 0 0
9 27 2 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 30 1 0 0 0 0
12 17 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
13 16 1 0 0 0 0
13 21 1 0 0 0 0
14 19 1 0 0 0 0
15 20 1 0 0 0 0
15 31 1 0 0 0 0
16 19 1 0 0 0 0
16 25 1 0 0 0 0
16 32 1 0 0 0 0
17 20 1 0 0 0 0
17 24 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 26 1 0 0 0 0
21 39 1 0 0 0 0
22 27 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 28 2 0 0 0 0
24 29 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
27 28 1 0 0 0 0
28 50 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4R,5R,6S,7R,8R,11R,13S,17S,18S,19R)-4,5,7,8,17-pentahydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione
4.2 InChl
InChI=1S/C20H26O9/c1-7-4-10(21)13(23)17(3)9(7)5-11-18-6-28-20(27,16(17)18)12(22)8(2)19(18,26)14(24)15(25)29-11/h4,8-9,11-14,16,22-24,26-27H,5-6H2,1-3H3/t8-,9-,11+,12+,13+,14-,16+,17+,18+,19-,20-/m0/s1
4.3 InChlKey
PKICXNXDFYYYGH-QWRBDCSPSA-N
4.4 Canonical SMILES
CC1C(C2(C3C4(C(CC5C3(C1(C(C(=O)O5)O)O)CO2)C(=CC(=O)C4O)C)C)O)O
4.5 lsomeric SMILES
C[C@H]1[C@H]([C@]2([C@@H]3[C@@]4([C@@H](C[C@@H]5[C@]3([C@]1([C@H](C(=O)O5)O)O)CO2)C(=CC(=O)[C@H]4O)C)C)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
