3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
94 97 0 1 0 0 0 0 0999 V2000
1.1309 1.8073 0.2665 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3225 -1.5179 -1.0530 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6038 3.2938 1.7014 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5480 -2.7987 -2.1024 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8825 -1.9947 1.7141 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6179 0.1617 1.1032 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4805 3.7714 1.7262 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2140 3.3653 0.8763 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4296 1.1523 -1.0411 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8977 -2.1587 -0.3165 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4092 1.4130 -0.0903 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1100 -1.0304 -0.3782 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5618 -0.1060 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6056 2.1064 1.0453 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5382 0.3561 -0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0473 -0.4726 -0.1214 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8724 1.9121 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1842 1.2782 0.4957 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1472 2.4561 0.6672 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7111 -1.7200 -1.7213 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6181 -1.0629 -0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6868 0.8003 -0.6684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3749 0.5783 -1.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7619 -0.6173 -2.7708 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4390 -1.7874 0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7094 1.3969 2.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5979 -0.8651 1.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1146 1.7927 -2.6680 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0204 1.4417 1.3202 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9673 2.3452 -3.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3936 1.4935 -3.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0967 2.4975 1.5744 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1299 2.5381 0.4491 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4982 0.1348 -0.0247 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6517 1.1297 0.1531 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3403 -2.4214 2.9925 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0101 -1.2961 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2293 -3.5065 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5798 -3.8155 -0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1428 -4.4104 -0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2055 -3.6160 1.5051 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1964 -4.0250 2.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0161 1.7178 -1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0795 3.0868 1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9911 2.8542 -0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2113 2.0890 0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1918 0.7071 1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1472 3.0739 -0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3150 -2.1079 -1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9944 -2.0882 -0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7504 0.8797 -0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6148 0.8475 -1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7607 -0.5034 -3.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0628 -0.8496 -3.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6474 -1.6863 0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6778 -2.8567 0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7767 -1.4219 1.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2756 0.3945 2.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1949 1.9650 3.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7534 1.3053 2.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6578 -1.1335 1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5057 -0.0491 1.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3542 2.5839 -1.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8927 -1.2996 -1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1580 4.0910 1.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2453 -3.1115 -2.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4638 1.3752 2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2154 1.6472 -4.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8873 2.5677 -3.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6294 3.2775 -4.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2095 0.8480 -4.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1515 1.0150 -2.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8251 2.4253 -3.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6143 2.2700 2.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7156 3.0088 -0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9145 0.3686 -0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3126 0.8067 0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7547 -3.2944 3.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1941 -1.6304 3.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3957 -2.7065 2.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5893 -1.5287 0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6521 -1.3497 -1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8343 3.7020 2.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6123 2.9604 1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8512 1.4338 -1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4406 -3.3160 -0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7929 -4.8905 -0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5734 -3.5504 -1.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1552 -4.1705 -0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3448 -5.4691 -0.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0688 -4.2666 -1.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2743 -3.3223 1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0483 -4.0534 3.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1607 -4.3413 1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 29 1 0 0 0 0
2 16 1 0 0 0 0
2 64 1 0 0 0 0
3 19 1 0 0 0 0
3 65 1 0 0 0 0
4 20 1 0 0 0 0
4 66 1 0 0 0 0
5 27 1 0 0 0 0
5 36 1 0 0 0 0
6 29 1 0 0 0 0
6 34 1 0 0 0 0
7 32 1 0 0 0 0
7 83 1 0 0 0 0
8 33 1 0 0 0 0
8 84 1 0 0 0 0
9 35 1 0 0 0 0
9 85 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 43 1 0 0 0 0
12 15 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
12 25 1 0 0 0 0
13 16 1 0 0 0 0
13 21 2 0 0 0 0
14 19 1 0 0 0 0
14 26 1 0 0 0 0
14 44 1 0 0 0 0
15 18 1 0 0 0 0
15 23 2 0 0 0 0
16 22 1 0 0 0 0
16 27 1 0 0 0 0
17 22 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 19 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
20 24 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 24 1 0 0 0 0
23 28 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
28 63 1 0 0 0 0
29 32 1 0 0 0 0
29 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 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 33 1 0 0 0 0
32 74 1 0 0 0 0
33 35 1 0 0 0 0
33 75 1 0 0 0 0
34 35 1 0 0 0 0
34 37 1 0 0 0 0
34 76 1 0 0 0 0
35 77 1 0 0 0 0
36 78 1 0 0 0 0
36 79 1 0 0 0 0
36 80 1 0 0 0 0
37 81 1 0 0 0 0
37 82 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
38 41 1 0 0 0 0
39 86 1 0 0 0 0
39 87 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 42 2 0 0 0 0
41 92 1 0 0 0 0
42 93 1 0 0 0 0
42 94 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S,5R,6S)-2-(2-methylbut-3-en-2-yloxymethyl)-6-[[(1E,3R,4S,8R,9R,10R,11S,14R)-4,9,14-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]oxane-3,4,5-triol
4.2 InChl
InChI=1S/C32H52O10/c1-9-30(5,6)40-14-21-25(35)26(36)27(37)29(41-21)42-28-23-19(16(2)3)12-22(33)31(23,7)13-20-18(17(4)24(28)34)10-11-32(20,38)15-39-8/h9,13,16-18,21-22,24-29,33-38H,1,10-12,14-15H2,2-8H3/b20-13+/t17-,18+,21-,22+,24-,25-,26+,27-,28-,29-,31+,32+/m1/s1
4.3 InChlKey
ULBKRMWMOYMVOE-WHRBQKIPSA-N
4.4 Canonical SMILES
C[C@@H]1[C@@H]\2CC[C@@](/C2=C/[C@]3([C@H](CC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(C)(C)C=C)O)O)O)C(C)C)O)C)(COC)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
