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
7.0943 1.1833 0.1537 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9437 -3.6163 -0.8710 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2343 -0.0941 1.0744 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7090 1.2364 -0.1499 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3944 -1.7620 1.8222 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9548 -0.3043 1.8396 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3340 1.1050 -0.6555 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8825 2.8633 -2.3586 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0400 -0.1601 0.1417 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6553 0.3937 0.6195 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3754 -0.1798 -0.1412 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4833 -1.7631 -0.1552 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5440 0.5772 -1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9261 1.9367 -0.5212 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1432 0.2175 1.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0089 -1.6761 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7972 1.5159 0.6766 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6988 1.9385 0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8085 -2.1996 -0.8365 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1735 -2.5405 -0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6398 2.6907 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1010 0.2106 0.6661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2414 0.4398 -1.5512 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1781 -0.4744 0.1909 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0375 -1.9878 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0139 2.5749 1.7497 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2498 -4.0454 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1084 -2.4943 -2.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4898 -0.0621 0.3964 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5807 -0.4083 1.4097 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9746 -0.2503 0.8020 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9420 1.3287 -0.8656 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1172 1.0931 0.0863 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0010 2.7131 -1.5036 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5322 0.0102 1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6007 -2.0502 0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8196 0.6684 -1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4252 0.0798 -1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5031 2.5135 -1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7077 0.3449 2.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8918 -0.5810 1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0116 -2.1649 0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9358 -2.0204 -0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0270 2.1450 1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7062 2.3923 0.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8511 -1.8555 -1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1030 2.9099 -1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8823 3.6687 0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2478 -0.0234 1.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0711 1.2929 0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9092 -0.0129 -2.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4353 1.5146 -1.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2380 0.3534 -1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4157 -0.1257 -0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9609 -2.3071 1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9650 -2.4510 -0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4641 3.4746 1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7144 2.2145 2.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0913 2.8631 2.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6522 -4.1828 0.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7459 -4.5062 -0.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8572 -4.6261 -0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9299 -3.1733 -2.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4124 -1.5105 -2.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7637 -2.8096 -2.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6361 0.8467 0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7634 -3.8250 -1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5040 -0.8038 -0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4807 0.2126 2.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2025 -1.0807 0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9331 0.5841 -1.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1775 1.9004 0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4729 -2.3303 1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9137 2.8456 -2.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9450 3.4968 -0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7681 0.4124 2.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2851 0.4007 -1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9376 3.7516 -2.7502 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 19 1 0 0 0 0
2 67 1 0 0 0 0
3 24 1 0 0 0 0
3 29 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
20 25 1 0 0 0 0
20 27 1 0 0 0 0
20 28 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 24 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 25 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
26 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 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 68 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,4S,5S,6R)-2-[[(1R,3R,4R,7R,9S,10R,13R,14R)-3,14-dihydroxy-5,5,9,14-tetramethyl-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(2)8-14(33-22-20(31)19(30)18(29)16(11-27)34-22)9-24(3)17-6-5-13-7-26(17,12-25(13,4)32)10-15(28)21(23)24/h13-22,27-32H,5-12H2,1-4H3/t13-,14-,15-,16-,17+,18-,19+,20-,21-,22-,24+,25-,26-/m1/s1
4.3 InChlKey
RGKNTHMUHXNDHJ-UBQJNZDZSA-N
4.4 Canonical SMILES
CC1(CC(CC2(C1C(CC34C2CCC(C3)C(C4)(C)O)O)C)OC5C(C(C(C(O5)CO)O)O)O)C
4.5 lsomeric SMILES
C[C@@]12C[C@@H](CC([C@H]1[C@@H](C[C@]34[C@H]2CC[C@H](C3)[C@](C4)(C)O)O)(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 凤尾草 |
all - grass of Chinese Brake |
Herba Pteridis multifidae |
7. 相关靶点
8. 相关疾病
