3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
99104 0 1 0 0 0 0 0999 V2000
-5.2444 0.2071 -0.7794 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4571 -1.1771 -2.3952 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8294 -1.5534 0.6365 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9173 1.1389 -0.6984 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8547 -0.9854 -0.1219 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1100 -3.1343 -0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9001 0.5007 -0.6735 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5051 0.3696 0.0979 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2667 1.7326 0.3235 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7767 1.5557 0.1035 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2954 1.6549 -0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2157 -1.0479 0.4270 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8263 -0.2934 0.2101 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2758 2.7692 0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0536 2.9100 0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3920 -0.7764 -0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6522 -0.8653 -0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3852 1.5619 1.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3433 0.0205 0.1573 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5890 -1.1912 0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7338 0.9959 1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9134 0.2268 -0.2646 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1145 -0.8047 -1.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6855 0.8547 -2.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8079 -0.5138 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8869 2.3454 -0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3528 -2.2030 -0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2496 1.1849 1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0601 2.5256 0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5280 2.3271 -1.6776 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8456 1.6359 1.4266 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7824 -1.6798 -1.0956 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2522 -1.6509 1.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7696 -2.7630 -0.7338 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5228 -0.9819 1.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6843 0.6318 -0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1755 -0.2381 0.2066 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5715 -0.2179 -0.4224 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6010 -0.8214 0.5344 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7249 -2.0723 1.6229 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1359 -2.1780 1.0598 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2221 0.0318 1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8121 1.1825 1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8229 0.0114 -0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7517 3.7579 0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0549 2.4918 1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6485 3.6304 0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9038 3.3607 -0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7367 -0.5625 -1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7822 -1.6813 -0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6126 -1.2624 0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1586 -1.6030 -1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9937 0.9543 2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5568 2.5507 1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0711 0.4662 -0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2973 -1.2506 1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8239 -2.2180 0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8961 -0.0926 0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2039 -0.6178 -2.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5647 -1.7960 -0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6131 1.9273 -2.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4957 0.4953 -2.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2159 0.3929 -2.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1444 2.7966 -1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4428 1.6160 -1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5820 3.1536 -0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0233 -1.8532 -1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6939 -3.0386 -0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8078 2.0474 0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6961 0.9149 2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9037 2.1587 1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7511 3.5747 0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1387 2.5220 0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0168 3.2925 -1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5944 2.5239 -1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2003 1.7118 -2.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7571 2.5419 2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7802 -2.1287 -1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4013 -2.3207 2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1372 -2.2601 2.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2151 -0.8900 2.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0634 -3.2750 0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7581 -3.5266 -1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5618 -1.2576 0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0695 -1.8618 1.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5645 -0.1944 1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6587 0.2515 -0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8787 1.4084 0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2099 1.1140 -1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1355 0.4495 1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4932 -1.9240 -3.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5779 -0.7485 -1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7672 -0.1339 1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6943 -1.4320 2.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3482 -3.0610 1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8347 -2.5534 1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9138 1.6287 0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4768 -1.3630 0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8372 -3.9870 0.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 37 1 0 0 0 0
2 32 1 0 0 0 0
2 91 1 0 0 0 0
3 37 1 0 0 0 0
3 40 1 0 0 0 0
4 38 1 0 0 0 0
4 97 1 0 0 0 0
5 39 1 0 0 0 0
5 98 1 0 0 0 0
6 41 1 0 0 0 0
6 99 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 17 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 42 1 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 43 1 0 0 0 0
11 22 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 19 1 0 0 0 0
12 27 1 0 0 0 0
12 33 1 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
13 44 1 0 0 0 0
14 15 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 20 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 23 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 21 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 25 1 0 0 0 0
19 28 1 0 0 0 0
19 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 31 2 0 0 0 0
22 23 1 0 0 0 0
22 58 1 0 0 0 0
23 59 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
24 63 1 0 0 0 0
25 32 1 0 0 0 0
25 35 1 0 0 0 0
25 36 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 34 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 31 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
31 77 1 0 0 0 0
32 34 1 0 0 0 0
32 78 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
33 81 1 0 0 0 0
34 82 1 0 0 0 0
34 83 1 0 0 0 0
35 84 1 0 0 0 0
35 85 1 0 0 0 0
35 86 1 0 0 0 0
36 87 1 0 0 0 0
36 88 1 0 0 0 0
36 89 1 0 0 0 0
37 38 1 0 0 0 0
37 90 1 0 0 0 0
38 39 1 0 0 0 0
38 92 1 0 0 0 0
39 41 1 0 0 0 0
39 93 1 0 0 0 0
40 41 1 0 0 0 0
40 94 1 0 0 0 0
40 95 1 0 0 0 0
41 96 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S)-2-[[(3S,6R,8S,11R,12S,15S,16R,19R,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl]oxy]oxane-3,4,5-triol
4.2 InChl
InChI=1S/C35H58O6/c1-31(2)23-10-8-20-18-33(5)15-12-24-32(3,4)27(41-30-29(39)28(38)22(36)19-40-30)14-17-35(24,7)25(33)11-9-21(20)34(23,6)16-13-26(31)37/h8,21-30,36-39H,9-19H2,1-7H3/t21-,22-,23-,24-,25-,26+,27-,28-,29+,30-,33-,34+,35-/m0/s1
4.3 InChlKey
KYUUSTRQNQMKJQ-PFDDXGKDSA-N
4.4 Canonical SMILES
CC1(C2CCC3(CC4=CCC5C(C(CCC5(C4CCC3C2(CCC1OC6C(C(C(CO6)O)O)O)C)C)O)(C)C)C)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C2)(CC[C@@H](C3(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)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
