3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 79 0 1 0 0 0 0 0999 V2000
1.9306 -1.9612 2.6112 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6228 -1.1788 2.1292 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2947 -0.7068 -1.4354 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3263 -2.6141 -1.9112 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9924 -1.9105 -2.6716 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4222 -1.0226 -0.7365 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9814 0.5107 1.3798 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9781 3.0556 -0.9292 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3855 -3.2602 -0.9193 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9993 1.9901 -0.6162 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0007 3.2509 -0.5390 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8433 0.1345 1.2133 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0125 -1.4354 1.2944 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8362 -2.0148 0.4385 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3075 -0.9938 0.7373 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4225 0.3493 0.5862 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4136 -0.7850 -0.5094 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9425 0.5661 0.1550 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3959 -1.7154 0.7092 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6494 -0.9463 -0.0604 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3542 -2.3106 -0.9829 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3461 -1.2779 -1.5574 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4274 1.5242 1.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5843 0.2498 0.3912 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9842 0.8078 2.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7728 1.5802 0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0881 1.4039 0.7459 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8221 -0.7210 -1.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4279 -2.2603 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7680 0.2748 -0.6326 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1651 0.0940 1.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8065 -2.2189 -0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8175 2.1536 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8462 1.3267 -0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0051 1.2043 0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8897 2.5895 -0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6741 2.4012 0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5627 3.8659 -1.9538 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5172 -2.9806 0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5489 0.5334 -0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4696 1.1885 -0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1748 -1.5343 1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5278 -2.7703 0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9056 -3.2592 -0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8087 -0.4335 -1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1095 2.4645 0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6128 1.4607 2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9413 0.5680 3.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2054 0.4663 3.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8952 1.8966 2.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3641 2.4060 0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5737 1.8457 -0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7619 2.1574 1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8643 0.0009 -1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0961 -1.6944 -1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6373 -0.5307 -0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0908 -2.9189 2.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5717 -2.5838 1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8813 -3.0550 -0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9020 -2.0999 2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3753 0.4721 -1.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4059 0.0943 2.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7609 -0.8164 1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8157 0.9378 2.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1794 -1.5574 -1.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0873 -3.4464 -1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3904 -2.7417 -2.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6620 1.0424 1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3190 0.3535 0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2420 3.1406 -1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5925 2.7854 0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7904 4.5375 -2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3784 4.4675 -1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9215 3.2372 -2.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 57 1 0 0 0 0
2 15 1 0 0 0 0
2 60 1 0 0 0 0
3 20 1 0 0 0 0
3 65 1 0 0 0 0
4 21 1 0 0 0 0
4 66 1 0 0 0 0
5 22 1 0 0 0 0
5 67 1 0 0 0 0
6 30 1 0 0 0 0
6 32 1 0 0 0 0
7 27 1 0 0 0 0
7 68 1 0 0 0 0
8 33 1 0 0 0 0
8 38 1 0 0 0 0
9 32 2 0 0 0 0
10 33 2 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
14 21 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
16 23 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 22 1 0 0 0 0
17 28 1 0 0 0 0
18 27 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 24 1 0 0 0 0
20 29 1 0 0 0 0
21 22 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
23 26 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 26 1 0 0 0 0
24 30 1 0 0 0 0
24 31 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 33 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 32 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 34 1 0 0 0 0
30 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
34 35 1 0 0 0 0
34 36 2 0 0 0 0
35 37 2 0 0 0 0
35 69 1 0 0 0 0
36 70 1 0 0 0 0
37 71 1 0 0 0 0
38 72 1 0 0 0 0
38 73 1 0 0 0 0
38 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2R)-2-[(1S,2S,5S,6S,10R,11S,12S,13R,14R,15R,17S,18S)-6-(furan-3-yl)-10,11,13,14,17-pentahydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.012,17]octadecan-18-yl]-2-hydroxyacetate
4.2 InChl
InChI=1S/C27H36O11/c1-22-11-25(33)18(15(29)19(22)31)27(35)13(24(25,3)17(22)16(30)21(32)36-4)5-7-23(2)20(12-6-8-37-10-12)38-14(28)9-26(23,27)34/h6,8,10,13,15-20,29-31,33-35H,5,7,9,11H2,1-4H3/t13-,15+,16+,17-,18-,19-,20-,22+,23-,24+,25-,26+,27-/m0/s1
4.3 InChlKey
ZZECVHGEQSZPJM-FDVFWPKLSA-N
4.4 Canonical SMILES
C[C@@]12CC[C@H]3[C@@]4([C@H]([C@]5(C[C@@]4([C@@H]([C@@]3([C@]1(CC(=O)O[C@H]2C6=COC=C6)O)O)[C@H]([C@@H]5O)O)O)C)[C@H](C(=O)OC)O)C
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
