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
-5.2670 0.8608 1.3676 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3069 0.7778 1.5076 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5731 0.6049 -2.1241 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8149 1.8719 -1.2366 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4561 -1.5239 -1.0584 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7250 -0.0744 1.5074 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8023 -2.3159 1.3499 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9037 0.7191 0.0218 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0183 0.8043 -0.7560 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5061 1.4249 0.2416 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9383 1.1190 -0.2517 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5705 0.9427 -0.7708 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0695 -0.3408 -0.8228 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4957 -1.0085 -0.5929 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5884 0.0947 -0.7968 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8790 1.5942 -0.1907 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4202 1.2230 0.2480 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0082 1.4143 0.7967 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5318 -0.5995 -0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8346 -1.2196 -0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1545 2.9008 0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3854 2.9375 0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0197 -0.3214 -0.4746 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9110 -0.3791 1.0279 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6587 0.7812 0.8510 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6815 -1.6389 0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3391 1.5093 -2.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6513 -2.1719 -1.6024 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0445 -1.5470 1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7154 -0.0772 0.1707 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2869 1.7084 1.8873 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0335 -1.3189 0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1917 -2.0391 0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0589 0.1329 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1230 -1.3580 -0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2003 -3.5243 0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2928 -1.9634 -1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1499 1.7992 -1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0153 -0.2140 -1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7876 2.1788 -0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8625 0.7884 1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9151 2.4457 1.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3031 -1.1445 -0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7324 -0.8836 -1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9027 -2.1911 -0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8047 -1.4358 0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5540 3.5236 -0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5337 3.3046 1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7013 3.7773 -0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6954 3.2227 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7201 0.4660 -0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8896 -0.4235 1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3498 2.6035 -2.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6062 1.1877 -2.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1243 1.1658 -2.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8174 -2.8774 -1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5392 -2.7793 -1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7005 -1.8088 -2.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5632 -2.4955 1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8559 -1.4440 2.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7903 1.2736 2.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2033 1.3427 -2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5114 2.4482 -0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3942 -0.4004 -0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5754 2.0180 2.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0465 1.1677 2.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7997 2.5758 1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3241 -1.7384 -0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0961 -0.3453 2.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1645 -1.9868 1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3103 -1.0818 2.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0460 -3.7366 1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1410 -4.0040 0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3929 -3.9997 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4315 -1.4835 -2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1647 -3.0294 -1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2094 -1.8298 -0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 24 1 0 0 0 0
2 10 1 0 0 0 0
2 61 1 0 0 0 0
3 15 1 0 0 0 0
3 62 1 0 0 0 0
4 16 1 0 0 0 0
4 63 1 0 0 0 0
5 23 1 0 0 0 0
5 68 1 0 0 0 0
6 25 1 0 0 0 0
6 69 1 0 0 0 0
7 26 2 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 11 1 0 0 0 0
10 12 1 0 0 0 0
10 21 1 0 0 0 0
11 13 1 0 0 0 0
11 18 1 0 0 0 0
11 38 1 0 0 0 0
12 16 1 0 0 0 0
12 19 1 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
13 20 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 26 1 0 0 0 0
14 28 1 0 0 0 0
15 17 1 0 0 0 0
15 23 1 0 0 0 0
16 22 1 0 0 0 0
16 25 1 0 0 0 0
17 18 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 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 22 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
24 29 1 0 0 0 0
24 52 1 0 0 0 0
25 30 1 0 0 0 0
25 31 1 0 0 0 0
26 29 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 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 64 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,3R,4R,7S,8S,11R,12R,15R,16S,17R)-7-[(1S)-1-[(2S)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-4,7,16,17-tetrahydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.03,11.04,8.012,17]octadecan-13-one
4.2 InChl
InChI=1S/C28H40O9/c1-13-10-19(37-22(31)14(13)2)25(5,32)27(34)9-8-26(33)16-11-20-28(35)21(30)17(36-20)12-18(29)24(28,4)15(16)6-7-23(26,27)3/h15-17,19-21,30,32-35H,6-12H2,1-5H3/t15-,16-,17-,19+,20+,21+,23+,24+,25+,26-,27+,28+/m1/s1
4.3 InChlKey
DMAZCUJZFYKTRY-VWTBWHEWSA-N
4.4 Canonical 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)O5)C)O)C)O)O)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
