3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 82 0 1 0 0 0 0 0999 V2000
7.2743 -0.8111 0.0342 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1039 -0.1116 -1.2280 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3363 3.3091 2.0236 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5900 -1.3923 0.0349 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2611 1.4287 -2.2116 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1488 1.0893 -0.2120 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2545 -1.4074 0.3098 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8376 -2.9721 2.2696 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1416 0.3271 -0.1274 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8088 -0.3574 -0.5958 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4731 0.1808 0.0893 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4938 1.7535 -0.0096 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6540 -0.2841 1.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1399 -1.6544 0.7107 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2969 -0.0512 -1.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0086 1.8522 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0161 -1.2642 -0.4939 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9553 -1.9025 -0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7505 2.3324 0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1586 2.5001 0.3449 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9160 -2.5174 0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2425 -0.3252 -0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3293 -0.3477 1.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0811 0.3430 -0.3406 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0039 1.8603 -0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3306 -2.3808 -1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1697 2.5339 1.8483 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2421 3.9808 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3792 -0.1237 -0.5857 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4447 0.1304 -1.6565 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8594 -0.0035 -1.0878 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8599 -1.5052 0.6845 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9912 -1.3323 -0.3383 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9107 -2.8773 1.3508 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6913 -0.0598 -1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6274 1.9618 -1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4883 0.2993 1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9110 -0.3634 1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7320 -2.1364 1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8999 -0.2775 -2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9950 0.7871 -1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0003 2.2639 -1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8874 2.2882 0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3243 -2.1626 -1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9905 -2.4123 -0.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7960 2.0774 1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7495 3.4257 0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3690 -2.7041 1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2345 -3.5058 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1156 -1.4089 -0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4130 -0.1655 -1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9288 0.2082 2.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3040 -0.3199 1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6090 -1.4008 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3407 0.0505 0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8895 2.1116 -1.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9642 2.3121 -0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8243 -3.2157 -0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0285 -2.0308 -2.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4433 -2.7643 -1.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3751 1.5513 2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6390 2.9935 2.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8992 4.5750 0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7403 4.4676 -0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6240 4.0543 -1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8143 -0.4931 -0.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4278 0.6657 0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5264 3.3343 2.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3120 -0.5963 -2.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6026 0.0602 -1.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9147 -0.7483 1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9372 -2.1484 -1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9518 1.5600 -2.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7874 -3.6752 0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8501 -3.0267 1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5104 1.0889 0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9400 -1.2896 -0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8866 -3.8530 2.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 66 1 0 0 0 0
2 24 1 0 0 0 0
2 29 1 0 0 0 0
3 27 1 0 0 0 0
3 68 1 0 0 0 0
4 29 1 0 0 0 0
4 32 1 0 0 0 0
5 30 1 0 0 0 0
5 73 1 0 0 0 0
6 31 1 0 0 0 0
6 76 1 0 0 0 0
7 33 1 0 0 0 0
7 77 1 0 0 0 0
8 34 1 0 0 0 0
8 78 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 17 1 0 0 0 0
14 21 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 19 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 26 1 0 0 0 0
18 21 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 25 1 0 0 0 0
20 27 1 0 0 0 0
20 28 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 24 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 25 1 0 0 0 0
24 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 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 30 1 0 0 0 0
29 67 1 0 0 0 0
30 31 1 0 0 0 0
30 69 1 0 0 0 0
31 33 1 0 0 0 0
31 70 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
32 71 1 0 0 0 0
33 72 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4R,5S,6R)-2-[[(1S,4S,5R,7S,9S,10R,13R,14R)-14-hydroxy-5-(hydroxymethyl)-5,9,14-trimethyl-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C26H44O8/c1-23(13-28)9-15(33-22-21(31)20(30)19(29)16(11-27)34-22)10-24(2)17(23)6-7-26-8-14(4-5-18(24)26)25(3,32)12-26/h14-22,27-32H,4-13H2,1-3H3/t14-,15-,16-,17-,18+,19-,20-,21-,22-,23+,24-,25-,26+/m1/s1
4.3 InChlKey
QCOICVPTIKZOPU-YCROVFPPSA-N
4.4 Canonical SMILES
CC1(CC(CC2(C1CCC34C2CCC(C3)C(C4)(C)O)C)OC5C(C(C(C(O5)CO)O)O)O)CO
4.5 lsomeric SMILES
C[C@]1(C[C@H](C[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@](C4)(C)O)C)O[C@H]5[C@@H]([C@@H]([C@@H]([C@H](O5)CO)O)O)O)CO
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
