3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 1 0 0 0 0 0999 V2000
1.4821 0.1973 2.3235 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2451 -1.3723 2.2282 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6535 -2.2249 -0.2942 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1806 -0.3961 -1.3374 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5678 1.8153 -1.4094 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5590 2.4579 -1.9028 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3546 -0.1423 -0.7909 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8322 -3.7873 1.3981 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3909 -0.4465 0.2570 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3324 0.5952 0.7887 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5836 1.5522 -0.0586 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1043 1.1185 0.1119 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2258 -0.3489 -0.4583 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5598 -0.4882 1.4484 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1313 1.3913 1.8539 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5329 0.0662 -0.0467 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0214 2.2581 0.9623 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4222 -1.3006 0.4642 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5354 1.2475 -0.1051 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3172 3.0469 0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3776 1.0776 1.6328 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6739 -0.8753 -0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0616 2.0988 -0.6117 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1660 3.4040 0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4740 0.2255 -1.5457 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4750 1.5555 -0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9506 0.7590 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5205 -1.3717 0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5469 -2.0807 -1.7771 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4325 -3.4378 0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3860 -4.3036 -0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6082 -0.6798 -0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8984 -1.6110 -1.7919 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3386 1.4289 -1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7061 -0.3247 -1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5027 1.9785 2.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7460 0.7290 2.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9895 -0.7792 0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8540 2.6886 1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1305 -1.8626 1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7463 3.6820 -0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8266 3.3426 1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3936 0.7660 1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2713 2.0663 2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1247 3.0318 -0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2283 4.2573 1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5646 3.7795 -0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0515 0.3820 -2.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5113 -0.0952 -1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9726 1.4491 0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0701 2.2713 -1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6437 1.6095 0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9852 0.2692 1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3163 -2.1107 2.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5263 -1.6545 0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6592 -0.6180 1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1040 -2.2683 0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9624 -1.8208 -2.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5324 -2.4169 -2.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0617 -2.9349 -1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6314 -1.1888 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2368 2.5212 -1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1550 3.1298 -2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3545 -3.8324 -0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5549 -5.2733 -0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1501 -4.4650 -1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8666 -1.0620 -2.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8988 -2.0353 -1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1716 -2.4272 -1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 21 1 0 0 0 0
2 14 1 0 0 0 0
2 54 1 0 0 0 0
3 18 1 0 0 0 0
3 30 1 0 0 0 0
4 16 1 0 0 0 0
4 61 1 0 0 0 0
5 19 1 0 0 0 0
5 62 1 0 0 0 0
6 23 1 0 0 0 0
6 63 1 0 0 0 0
7 27 1 0 0 0 0
7 32 1 0 0 0 0
8 30 2 0 0 0 0
9 32 2 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 21 1 0 0 0 0
12 23 1 0 0 0 0
13 18 1 0 0 0 0
13 22 1 0 0 0 0
13 35 1 0 0 0 0
14 18 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 19 1 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 24 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
19 27 1 0 0 0 0
20 24 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 25 1 0 0 0 0
22 28 1 0 0 0 0
22 29 1 0 0 0 0
23 26 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 26 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
30 31 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
32 33 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,5R,6S,7S,8S,9S,10S,11R,15R)-10-acetyloxy-6,7,9,15-tetrahydroxy-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-6-yl]methyl acetate
4.2 InChl
InChI=1S/C24H36O9/c1-12(25)31-11-23(29)14-5-6-15-21-10-32-24(30,22(15,9-14)19(23)28)18(33-13(2)26)17(21)20(3,4)8-7-16(21)27/h14-19,27-30H,5-11H2,1-4H3/t14-,15+,16-,17-,18+,19+,21-,22+,23-,24-/m1/s1
4.3 InChlKey
CMGWGNNIXJOCTA-ZEHIXQIYSA-N
4.4 Canonical SMILES
CC(=O)OCC1(C2CCC3C(C2)(C1O)C4(C(C5C3(CO4)C(CCC5(C)C)O)OC(=O)C)O)O
4.5 lsomeric SMILES
CC(=O)OC[C@]1([C@@H]2CC[C@@H]3[C@@](C2)([C@@H]1O)[C@]4([C@H]([C@H]5[C@@]3(CO4)[C@@H](CCC5(C)C)O)OC(=O)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
