3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
106113 0 1 0 0 0 0 0999 V2000
-5.6874 -0.8149 -1.1332 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3601 -0.9698 1.1564 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1298 3.2997 -0.4187 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4521 -2.6626 0.2857 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7715 -0.3223 -0.7583 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5526 -3.1362 -0.1811 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7597 0.3831 1.2358 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7958 4.3988 1.5855 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1842 -1.6870 -1.4377 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5223 -0.5539 -0.2022 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3444 1.5816 1.1457 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0461 0.4624 -0.3846 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5825 0.2128 -0.3591 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9136 -0.7541 -0.4662 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9029 0.6674 -1.6234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3131 -0.4530 0.1433 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1007 -1.2241 -0.1919 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8315 0.9355 -0.4191 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4650 1.7204 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5183 1.2155 0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9739 2.0413 0.2365 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2586 -2.0340 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3445 0.9028 0.0108 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0793 -2.2856 -0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4391 -1.3965 -0.3503 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5407 -1.3999 -0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7308 -0.6132 -0.0852 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9234 1.0990 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2417 -0.5294 1.7031 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4758 -0.3219 -0.1616 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7492 1.0611 -1.9712 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4040 1.7533 -0.7348 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8831 -0.3400 -0.5047 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5520 -1.2961 -2.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0982 -2.7997 -0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8209 1.1982 -0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7673 -0.9889 0.8709 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3553 3.2376 -0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2256 -2.4426 0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0154 4.3994 0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7867 -0.6023 0.2048 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8823 -3.1253 2.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7259 -2.5374 0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2009 5.6409 -0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1348 -0.5943 -0.5207 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2834 -0.7470 0.4749 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7595 0.1717 2.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1528 0.2496 1.6254 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0791 -0.9488 -1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8100 -0.0305 -2.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0716 1.6818 -1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2131 -1.3602 0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0919 2.5934 -0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1923 1.6297 1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5393 1.0342 1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1852 2.2484 0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3386 2.1484 1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9112 -2.8938 -0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0923 -1.9771 1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3971 1.2022 1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4245 -3.2828 -0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9393 -2.3005 -1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3270 -1.5942 -1.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9290 1.4179 -1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5899 1.7998 0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1498 -1.5643 2.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3811 0.0018 2.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1264 -0.1186 2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5387 -0.5532 0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7242 1.0273 -2.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1507 2.0211 -2.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3126 0.2811 -2.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2602 1.6635 -1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7599 -0.6456 -1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5581 -1.4669 -2.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2311 -0.3136 -2.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8998 -2.0457 -2.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1326 -2.9174 -0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5231 -3.6011 -0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0826 -2.9669 0.6422 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2110 1.5660 0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4989 1.5989 -1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2967 -0.4251 1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2475 -3.1328 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2872 3.3972 0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2508 3.7548 -0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5042 3.7168 -0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5942 -1.5936 0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3397 -2.6079 3.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7993 -3.1726 2.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2304 -4.1648 2.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3044 -1.9277 1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9847 -2.2430 -0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0686 -3.5749 0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5701 5.5981 -1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8937 6.5100 0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2508 5.7535 -0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2550 0.3207 -1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8469 -4.0630 -0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2926 -1.7705 0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5873 -0.7964 2.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6255 0.9556 2.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9261 0.0637 2.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0490 -2.5088 -0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2326 -0.6477 0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2809 2.1806 1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 33 1 0 0 0 0
2 27 1 0 0 0 0
2 37 1 0 0 0 0
3 21 1 0 0 0 0
3 40 1 0 0 0 0
4 25 1 0 0 0 0
4 84 1 0 0 0 0
5 30 1 0 0 0 0
5 41 1 0 0 0 0
6 39 1 0 0 0 0
6 99 1 0 0 0 0
7 41 1 0 0 0 0
7 47 1 0 0 0 0
8 40 2 0 0 0 0
9 45 1 0 0 0 0
9104 1 0 0 0 0
10 46 1 0 0 0 0
10105 1 0 0 0 0
11 48 1 0 0 0 0
11106 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 19 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 20 1 0 0 0 0
14 16 1 0 0 0 0
14 22 1 0 0 0 0
14 49 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 18 1 0 0 0 0
16 25 1 0 0 0 0
16 29 1 0 0 0 0
17 24 1 0 0 0 0
17 26 1 0 0 0 0
17 52 1 0 0 0 0
18 21 1 0 0 0 0
18 23 1 0 0 0 0
18 31 1 0 0 0 0
19 21 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 28 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 57 1 0 0 0 0
22 24 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 27 1 0 0 0 0
23 32 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 27 1 0 0 0 0
25 63 1 0 0 0 0
26 30 1 0 0 0 0
26 34 1 0 0 0 0
26 35 1 0 0 0 0
28 30 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
32 36 1 0 0 0 0
32 38 1 0 0 0 0
32 73 1 0 0 0 0
33 36 1 0 0 0 0
33 37 1 0 0 0 0
33 74 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
36 81 1 0 0 0 0
36 82 1 0 0 0 0
37 39 1 0 0 0 0
37 83 1 0 0 0 0
38 85 1 0 0 0 0
38 86 1 0 0 0 0
38 87 1 0 0 0 0
39 42 1 0 0 0 0
39 43 1 0 0 0 0
40 44 1 0 0 0 0
41 45 1 0 0 0 0
41 88 1 0 0 0 0
42 89 1 0 0 0 0
42 90 1 0 0 0 0
42 91 1 0 0 0 0
43 92 1 0 0 0 0
43 93 1 0 0 0 0
43 94 1 0 0 0 0
44 95 1 0 0 0 0
44 96 1 0 0 0 0
44 97 1 0 0 0 0
45 46 1 0 0 0 0
45 98 1 0 0 0 0
46 48 1 0 0 0 0
46100 1 0 0 0 0
47 48 1 0 0 0 0
47101 1 0 0 0 0
47102 1 0 0 0 0
48103 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2R,3S,4R,7R,9S,12R,14R,16R,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-16-yl] acetate
4.2 InChl
InChI=1S/C37H58O11/c1-17-13-20-28(32(5,6)43)48-37(47-20)27(17)34(8)24(45-18(2)38)14-36-16-35(36)12-11-23(46-29-26(41)25(40)19(39)15-44-29)31(3,4)21(35)9-10-22(36)33(34,7)30(37)42/h17,19-30,39-43H,9-16H2,1-8H3/t17-,19+,20-,21+,22+,23+,24-,25+,26-,27-,28+,29+,30-,33-,34-,35-,36+,37+/m1/s1
4.3 InChlKey
HZIBYJCDCHVSPK-RKUDFBBFSA-N
4.4 Canonical SMILES
CC1CC2C(OC3(C1C4(C(CC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)OC8C(C(C(CO8)O)O)O)OC(=O)C)C)O2)C(C)(C)O
4.5 lsomeric SMILES
C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4([C@@H](C[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)OC(=O)C)C)O2)C(C)(C)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
