3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
101109 0 1 0 0 0 0 0999 V2000
-5.2910 1.3917 -0.2015 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3340 -2.8749 0.8709 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7907 0.5030 0.9414 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3447 0.5183 -1.0461 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6629 1.2257 1.2431 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9060 -0.7943 -0.6478 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9038 -4.7082 -0.4672 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1582 2.0581 1.2840 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5511 0.5552 0.6894 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3156 -0.7495 -1.9444 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1045 -0.3913 0.1616 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6206 -0.1382 0.3621 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6851 -0.1353 1.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2050 1.1863 -0.1662 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0216 0.3711 -1.0720 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6529 0.7337 -0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7243 -0.6798 -0.1373 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3876 -1.8154 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5786 -1.3054 0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9231 -2.0036 -0.1833 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1409 -0.7579 -0.7960 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5965 1.5128 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2006 2.3590 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1066 1.4701 -1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4618 0.7205 -1.1427 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1636 1.9840 -0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9285 -1.0107 0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5347 0.2820 0.3019 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7588 -0.0991 -2.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2601 -1.5234 -0.0595 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8648 -0.1992 1.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5019 0.7103 0.1124 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4707 1.8813 1.9854 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2491 2.7231 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1737 -0.6206 0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2922 1.5960 1.0317 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0930 -2.3320 -1.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3727 2.1919 0.2244 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2402 1.6443 -1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2716 -4.2062 0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8638 0.4751 0.0012 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8992 3.5533 0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1641 0.7280 0.7660 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7299 -4.9935 1.7763 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3867 0.5687 -0.1375 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9541 -0.8725 -1.6076 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3125 -0.7326 -0.9352 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4622 0.7990 2.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7425 -0.9633 2.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3960 1.0035 -1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0417 -2.1270 -1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0232 -2.5097 0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7107 -1.5171 -0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1859 -2.2194 0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1504 -2.4861 -1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9943 -1.2819 -1.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5684 3.1701 -0.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0939 2.7733 0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0162 2.0747 -2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0386 2.1718 -0.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9357 0.7822 -2.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7441 2.7717 -1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8318 -0.9544 1.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6135 -1.8469 0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6679 0.1444 -0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2736 0.7003 -3.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1013 -0.9694 -2.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6760 -0.3451 -3.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8208 -2.2698 0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9046 -0.0976 1.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4393 -0.9119 1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3660 0.7677 1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4536 2.0647 2.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9909 1.0914 2.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8900 2.7978 2.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2390 2.9479 0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6531 3.6336 -0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3649 2.5371 -1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0954 -1.1588 1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6683 -0.4153 1.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7614 2.1502 1.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5060 -1.7025 -1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9212 -2.8487 -0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4713 -3.0978 -1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1944 1.2991 -1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7962 2.3726 -1.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7005 1.2670 -0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2761 4.3018 -0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9230 3.7948 1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9186 3.6439 0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2341 0.0549 1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0759 -4.7915 2.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6816 -6.0615 1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7648 -4.7353 2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4979 1.4282 -0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8073 -0.1134 -2.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8824 -1.8438 -2.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4946 -1.5832 -0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0625 2.6720 0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4909 -0.2117 1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2441 -1.5967 -2.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 32 1 0 0 0 0
2 20 1 0 0 0 0
2 40 1 0 0 0 0
3 28 1 0 0 0 0
3 41 1 0 0 0 0
4 32 1 0 0 0 0
4 39 1 0 0 0 0
5 36 1 0 0 0 0
5 38 1 0 0 0 0
6 41 1 0 0 0 0
6 46 1 0 0 0 0
7 40 2 0 0 0 0
8 43 1 0 0 0 0
8 99 1 0 0 0 0
9 45 1 0 0 0 0
9100 1 0 0 0 0
10 47 1 0 0 0 0
10101 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
13 48 1 0 0 0 0
13 49 1 0 0 0 0
14 22 1 0 0 0 0
14 23 1 0 0 0 0
14 50 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 24 1 0 0 0 0
15 29 1 0 0 0 0
16 26 2 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
17 31 1 0 0 0 0
18 20 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 27 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 25 1 0 0 0 0
21 30 1 0 0 0 0
21 56 1 0 0 0 0
22 28 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
23 26 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 25 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
27 28 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 35 1 0 0 0 0
30 37 1 0 0 0 0
30 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
32 35 1 0 0 0 0
32 36 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
36 38 1 0 0 0 0
36 81 1 0 0 0 0
37 82 1 0 0 0 0
37 83 1 0 0 0 0
37 84 1 0 0 0 0
38 39 1 0 0 0 0
38 42 1 0 0 0 0
39 85 1 0 0 0 0
39 86 1 0 0 0 0
40 44 1 0 0 0 0
41 43 1 0 0 0 0
41 87 1 0 0 0 0
42 88 1 0 0 0 0
42 89 1 0 0 0 0
42 90 1 0 0 0 0
43 45 1 0 0 0 0
43 91 1 0 0 0 0
44 92 1 0 0 0 0
44 93 1 0 0 0 0
44 94 1 0 0 0 0
45 47 1 0 0 0 0
45 95 1 0 0 0 0
46 47 1 0 0 0 0
46 96 1 0 0 0 0
46 97 1 0 0 0 0
47 98 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,1'S,3'R,4S,4'R,5R,5'R,6'R,10'S,12'S,16'R,18'S,21'R)-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-3'-yl] acetate
4.2 InChl
InChI=1S/C37H54O10/c1-18-12-37(30-33(6,47-30)17-43-37)46-21-13-32(5)23-9-8-22-31(3,4)24(45-29-28(41)27(40)20(39)15-42-29)10-11-35(22)16-36(23,35)14-25(44-19(2)38)34(32,7)26(18)21/h9,18,20-22,24-30,39-41H,8,10-17H2,1-7H3/t18-,20-,21+,22+,24+,25-,26+,27+,28-,29+,30-,32+,33-,34-,35-,36+,37+/m1/s1
4.3 InChlKey
PBKJAWKRZRAQQO-YTGDHQJGSA-N
4.4 Canonical SMILES
CC1CC2(C3C(O3)(CO2)C)OC4C1C5(C(CC67CC68CCC(C(C8CC=C7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C
4.5 lsomeric SMILES
C[C@@H]1C[C@@]2([C@H]3[C@](O3)(CO2)C)O[C@@H]4[C@H]1[C@]5([C@@H](C[C@@]67C[C@@]68CC[C@@H](C([C@@H]8CC=C7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)OC(=O)C)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 糯稻根 |
Glutinous Rice root |
Radix Oryzae Glutinosae |
| 升麻 |
Largetrifoliolious Bugbane Rhizome |
Rhizoma Cimicifugae |
7. 相关靶点
8. 相关疾病
