3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
102108 0 1 0 0 0 0 0999 V2000
-0.8274 -4.0161 1.8321 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6598 -0.1083 -0.6606 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1676 -2.0643 -2.6384 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5410 0.9413 0.8487 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7322 -0.4864 0.3448 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0562 3.0966 -0.1948 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5163 2.4893 -1.3964 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4445 2.6248 -1.7232 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7644 1.5451 0.6052 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5632 -0.4694 0.6992 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8703 -0.6009 1.2491 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3073 -0.7415 2.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9548 -1.5865 -0.2860 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6791 -1.8916 0.9776 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3695 -1.3646 -0.9176 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1647 0.8928 0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3047 -0.5167 0.0090 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7333 0.6087 1.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6751 -2.9640 0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8072 -3.1589 0.6810 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7002 0.8846 0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8488 -1.6639 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6339 -0.5503 -0.7965 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2671 -2.5900 -1.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7764 0.8451 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7048 -2.0178 -1.2960 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6597 -0.3880 0.3181 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1041 -0.6984 -2.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5727 -1.1524 1.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9035 -0.1214 -0.0569 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3470 -1.5514 -1.5234 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8339 -2.8625 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9486 0.4632 -1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4603 -1.2866 0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5973 1.9321 -1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1778 2.1562 0.4197 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8026 0.5119 -0.0721 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2269 3.3238 0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4327 1.4299 -1.1215 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7693 3.4416 2.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8666 4.6379 0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7561 2.0185 -0.6284 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8891 0.0763 0.9535 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6562 0.9319 -0.0447 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5139 -1.7076 2.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5061 0.0574 2.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2473 -1.4977 -1.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1885 -2.0897 1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9292 1.6297 1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6878 1.2774 -0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1413 1.5204 1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2346 0.4458 2.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9267 -3.7407 -0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3276 -3.1596 1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2688 -3.7507 -0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8811 1.4561 -0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1284 1.3677 1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5280 0.1220 -1.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9677 -3.1208 -2.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2259 -3.3129 -0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3775 1.7203 0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3002 1.1077 -0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3434 -2.6956 -0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1449 -0.5981 1.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4977 -1.3687 -2.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0087 -0.4994 -2.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5569 0.2438 -2.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8697 -2.2017 1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6708 -1.1711 2.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2664 -0.5859 2.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1818 -1.4438 -2.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7957 -2.4430 -1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6968 -0.6846 -1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7014 -2.6960 -0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2098 -3.0186 1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3723 -3.7974 -0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3545 -4.8332 1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9496 0.0116 -2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9579 0.3452 -0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1402 -2.9922 -2.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7926 -1.9009 1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1637 -0.8818 1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0614 -1.9573 0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4399 2.5625 -1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7784 2.1070 -1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0684 2.2865 1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5082 1.1131 0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5812 0.8884 -2.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6117 3.6769 2.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0193 4.2337 2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3023 2.5262 2.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0719 4.6297 -0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8002 4.8400 0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1860 5.4806 0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5840 2.8158 0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6057 0.6496 1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5221 -0.7454 1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4682 3.8643 -0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0491 0.3050 -0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3683 2.9818 -0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5986 1.9427 -2.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3208 0.8349 0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 77 1 0 0 0 0
2 27 1 0 0 0 0
2 37 1 0 0 0 0
3 26 1 0 0 0 0
3 80 1 0 0 0 0
4 30 1 0 0 0 0
4 36 1 0 0 0 0
5 37 1 0 0 0 0
5 43 1 0 0 0 0
6 38 1 0 0 0 0
6 98 1 0 0 0 0
7 39 1 0 0 0 0
7100 1 0 0 0 0
8 42 1 0 0 0 0
8101 1 0 0 0 0
9 44 1 0 0 0 0
9102 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 18 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
13 47 1 0 0 0 0
14 20 1 0 0 0 0
14 22 1 0 0 0 0
14 48 1 0 0 0 0
15 17 1 0 0 0 0
15 24 1 0 0 0 0
15 28 1 0 0 0 0
16 21 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 21 1 0 0 0 0
17 23 1 0 0 0 0
17 29 1 0 0 0 0
18 25 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 20 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 27 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
23 26 1 0 0 0 0
23 30 1 0 0 0 0
23 58 1 0 0 0 0
24 26 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 27 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
27 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 33 1 0 0 0 0
30 34 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
33 35 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
34 83 1 0 0 0 0
35 36 1 0 0 0 0
35 84 1 0 0 0 0
35 85 1 0 0 0 0
36 38 1 0 0 0 0
36 86 1 0 0 0 0
37 39 1 0 0 0 0
37 87 1 0 0 0 0
38 40 1 0 0 0 0
38 41 1 0 0 0 0
39 42 1 0 0 0 0
39 88 1 0 0 0 0
40 89 1 0 0 0 0
40 90 1 0 0 0 0
40 91 1 0 0 0 0
41 92 1 0 0 0 0
41 93 1 0 0 0 0
41 94 1 0 0 0 0
42 44 1 0 0 0 0
42 95 1 0 0 0 0
43 44 1 0 0 0 0
43 96 1 0 0 0 0
43 97 1 0 0 0 0
44 99 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5R)-2-[[(1S,3R,6R,8S,9R,11R,12S,14R,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
4.2 InChl
InChI=1S/C35H58O9/c1-29(2)22(43-28-25(40)24(39)20(38)16-42-28)9-11-35-17-34(35)13-12-31(5)27(33(7)10-8-23(44-33)30(3,4)41)19(37)15-32(31,6)21(34)14-18(36)26(29)35/h18-28,36-41H,8-17H2,1-7H3/t18-,19-,20-,21-,22-,23+,24+,25-,26-,27+,28+,31-,32+,33-,34+,35-/m1/s1
4.3 InChlKey
VXHVFDQYSSFKAR-ZNDWJJNASA-N
4.4 Canonical SMILES
C[C@]12CC[C@@]34C[C@@]35CC[C@H](C([C@H]5[C@@H](C[C@@H]4[C@@]1(C[C@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O
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
