3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 82 0 1 0 0 0 0 0999 V2000
-4.3804 1.4428 -0.9456 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0709 1.5521 1.4643 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0987 1.9410 -1.5315 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3672 -0.6053 -1.0112 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4975 -2.6875 0.8708 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0643 0.6542 1.5980 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0260 -1.8737 1.4089 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3216 -0.6935 -0.4913 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5063 -2.5802 -1.7116 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3539 0.2978 -0.0554 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6316 1.4106 -0.2325 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7741 -0.1364 -0.0299 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2225 -0.7078 -0.3888 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1875 1.8654 0.0829 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8612 1.1514 -0.8124 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0423 1.6999 0.4133 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6498 2.1476 0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1846 1.9001 -0.4318 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6153 -0.9124 -0.7424 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7970 -0.3516 -0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1679 3.3379 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7488 -0.2242 0.2180 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7121 3.3519 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4324 -2.0136 0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3242 -1.1073 -1.8779 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6013 1.3515 -2.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9860 1.3294 0.7442 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7031 -1.4006 1.1847 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8453 -2.5169 0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0172 0.3267 0.2465 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6498 2.4558 1.5311 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7790 -0.3066 1.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6597 -1.4018 0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9871 -1.8105 -0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3119 -2.0783 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8979 -1.6552 1.6758 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1273 -3.1528 -0.9121 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8635 1.6502 -1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6315 -0.3089 1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7598 2.2302 1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4321 1.9957 1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5926 3.2260 0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7853 -0.9238 -1.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6183 -1.9645 -0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0554 -0.7070 0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3844 -0.9017 -1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2317 3.7284 -1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2031 3.9770 0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3839 0.5631 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0338 4.0301 -0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0250 3.8455 0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3415 -1.3943 -2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6986 -1.9759 -2.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0310 -0.2799 -2.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7018 2.3985 -2.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3907 1.0271 -2.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3236 0.7751 -2.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2974 -1.0642 2.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2288 -2.9015 -0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8351 -3.3646 1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3478 2.2296 2.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7688 2.6218 -1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7470 0.7996 -0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2371 -0.9820 -0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9446 2.9826 2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3665 2.0802 2.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2020 3.1567 0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4619 0.5656 2.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9698 -2.6177 2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1196 -0.7533 2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4188 0.4291 1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6023 -0.8252 1.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4136 -2.5801 1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6375 -1.7402 2.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7252 -4.1406 -0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1815 -3.1268 -0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1068 -3.0341 -2.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 16 1 0 0 0 0
2 14 1 0 0 0 0
2 61 1 0 0 0 0
3 18 1 0 0 0 0
3 62 1 0 0 0 0
4 22 1 0 0 0 0
4 64 1 0 0 0 0
5 24 2 0 0 0 0
6 27 1 0 0 0 0
6 68 1 0 0 0 0
7 28 1 0 0 0 0
7 69 1 0 0 0 0
8 30 1 0 0 0 0
8 34 1 0 0 0 0
9 34 2 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 22 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 19 1 0 0 0 0
12 39 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
14 21 1 0 0 0 0
15 18 1 0 0 0 0
15 20 1 0 0 0 0
15 26 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 23 1 0 0 0 0
18 27 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 23 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 28 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 29 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 30 1 0 0 0 0
27 31 1 0 0 0 0
28 29 1 0 0 0 0
28 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
30 32 1 0 0 0 0
30 63 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
32 33 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
33 35 2 0 0 0 0
33 36 1 0 0 0 0
34 35 1 0 0 0 0
35 37 1 0 0 0 0
36 72 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
37 75 1 0 0 0 0
37 76 1 0 0 0 0
37 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,5S,6S,7R,9R,11R,12R,15S,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-5,6,12,15-tetrahydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
4.2 InChl
InChI=1S/C28H40O9/c1-13-10-19(36-22(32)14(13)2)25(5,33)27(35)9-8-26(34)16-11-20-28(37-20)21(31)17(29)12-18(30)24(28,4)15(16)6-7-23(26,27)3/h15-17,19-21,29,31,33-35H,6-12H2,1-5H3/t15-,16+,17-,19+,20+,21-,23-,24-,25-,26+,27-,28-/m0/s1
4.3 InChlKey
AKXPZRHYDOQYLZ-WQYKXGBASA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC(C1)C(C)(C2(CCC3(C2(CCC4C3CC5C6(C4(C(=O)CC(C6O)O)C)O5)C)O)O)O)C
4.5 lsomeric SMILES
CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@@]2(CC[C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C[C@@H]([C@@H]6O)O)C)O5)C)O)O)O)C
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
