3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
104111 0 1 0 0 0 0 0999 V2000
2.0844 -2.5915 -0.0777 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1985 1.7751 -0.0594 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0094 0.6112 -0.3168 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5808 -0.8904 -0.1928 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2769 2.0154 0.9869 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2434 0.8671 -2.2905 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1692 -1.2690 0.5414 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1444 -4.1819 1.3094 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1907 0.6475 1.4342 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3143 0.8582 -2.1041 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9708 -1.6878 -0.1019 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2701 -0.0480 0.2843 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7999 0.1416 0.1281 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9425 -0.1683 -1.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3718 1.5586 0.3302 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5096 1.2090 0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9239 1.0030 1.1163 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5894 -0.2472 0.4254 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2690 -1.3401 0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7261 -0.9436 0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8051 -1.5229 0.8286 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8080 1.7031 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0546 -0.1490 0.9844 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3934 2.6779 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9784 2.0932 0.8273 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3353 1.3837 1.0005 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0064 2.4436 0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1197 -0.8251 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7111 0.5653 0.2730 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7893 0.9146 2.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1915 -0.9456 0.3024 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6290 -0.1220 -1.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4336 3.0580 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7858 1.6654 -1.8384 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5321 -0.2212 0.5359 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5089 1.2375 0.0677 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2833 -2.3829 0.8293 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2096 1.1790 -1.2873 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2066 0.0225 -1.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4626 -3.7715 0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0065 0.1509 0.5896 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5347 0.4761 -0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4969 -0.7518 -2.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3327 0.8686 0.3165 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2144 -4.5190 -1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0137 0.3660 -0.9632 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6602 -1.7508 -0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0296 -1.1625 -1.0348 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7730 0.6005 -1.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0276 -1.1525 -1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4899 1.6614 1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2558 -2.1825 0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0367 -1.3505 1.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3535 -1.9467 0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7831 -0.8685 1.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1529 -1.8475 1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0290 -0.4728 2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3594 2.8146 -1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7346 3.6277 0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8764 2.5115 -0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9018 2.9419 1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7840 1.6780 1.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6034 3.3269 0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7513 -1.5947 0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0984 -1.0597 -1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7781 0.7360 1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3268 1.8284 3.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7526 0.8189 3.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1696 0.0810 3.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0367 -1.0161 -0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6376 -0.0281 -1.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2073 0.7401 -1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0826 -1.0021 -1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8873 3.9046 -0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4379 3.1765 1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4698 3.1429 -0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2288 2.5095 -2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7988 1.7280 -2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3346 0.7481 -2.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8014 -0.2824 1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0905 -2.9324 0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4821 -2.3981 1.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3646 -2.9407 0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7024 2.1126 -1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7315 0.3870 1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6156 2.7933 0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4070 0.8873 0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0301 1.2259 -1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2154 -0.3754 -0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9205 -0.1003 -3.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5901 -1.2234 -2.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2003 -1.5715 -2.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5838 1.5817 -2.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1468 1.9469 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5673 -3.9293 -1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7130 -5.4645 -0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1652 -4.7372 -1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0439 0.7388 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7237 -2.8408 -0.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9324 -1.5231 -1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3352 -1.4890 -2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0162 1.1344 1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3277 1.8295 -2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9822 -2.6544 -0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 40 1 0 0 0 0
2 26 1 0 0 0 0
2 36 1 0 0 0 0
3 29 1 0 0 0 0
3 41 1 0 0 0 0
4 35 1 0 0 0 0
4 39 1 0 0 0 0
5 36 1 0 0 0 0
5 86 1 0 0 0 0
6 38 1 0 0 0 0
6 93 1 0 0 0 0
7 41 1 0 0 0 0
7 47 1 0 0 0 0
8 40 2 0 0 0 0
9 44 1 0 0 0 0
9102 1 0 0 0 0
10 46 1 0 0 0 0
10103 1 0 0 0 0
11 48 1 0 0 0 0
11104 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 19 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 20 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 22 1 0 0 0 0
15 24 1 0 0 0 0
15 51 1 0 0 0 0
16 17 1 0 0 0 0
16 27 2 0 0 0 0
17 18 1 0 0 0 0
17 25 1 0 0 0 0
17 30 1 0 0 0 0
18 21 1 0 0 0 0
18 23 1 0 0 0 0
18 32 1 0 0 0 0
19 21 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 28 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
22 29 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 31 1 0 0 0 0
23 57 1 0 0 0 0
24 27 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 26 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
28 29 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 35 1 0 0 0 0
31 37 1 0 0 0 0
31 70 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
35 36 1 0 0 0 0
35 80 1 0 0 0 0
36 38 1 0 0 0 0
37 81 1 0 0 0 0
37 82 1 0 0 0 0
37 83 1 0 0 0 0
38 39 1 0 0 0 0
38 84 1 0 0 0 0
39 42 1 0 0 0 0
39 43 1 0 0 0 0
40 45 1 0 0 0 0
41 44 1 0 0 0 0
41 85 1 0 0 0 0
42 87 1 0 0 0 0
42 88 1 0 0 0 0
42 89 1 0 0 0 0
43 90 1 0 0 0 0
43 91 1 0 0 0 0
43 92 1 0 0 0 0
44 46 1 0 0 0 0
44 94 1 0 0 0 0
45 95 1 0 0 0 0
45 96 1 0 0 0 0
45 97 1 0 0 0 0
46 48 1 0 0 0 0
46 98 1 0 0 0 0
47 48 1 0 0 0 0
47 99 1 0 0 0 0
47100 1 0 0 0 0
48101 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,5R,7S,10R,12S,14R,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacos-2-en-14-yl] acetate
4.2 InChl
InChI=1S/C37H56O11/c1-17-25-20(47-37(43)28(17)48-32(5,6)30(37)42)13-33(7)22-10-9-21-31(3,4)23(46-29-27(41)26(40)19(39)15-44-29)11-12-35(21)16-36(22,35)14-24(34(25,33)8)45-18(2)38/h10,17,19-21,23-30,39-43H,9,11-16H2,1-8H3/t17-,19+,20-,21-,23-,24+,25-,26-,27+,28+,29-,30+,33-,34+,35+,36-,37-/m0/s1
4.3 InChlKey
IHMRHYCBRKQAFU-CCPRSJHGSA-N
4.4 Canonical SMILES
CC1C2C(CC3(C2(C(CC45C3=CCC6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)O)O)O)OC(=O)C)C)C)OC8(C1OC(C8O)(C)C)O
4.5 lsomeric SMILES
C[C@H]1[C@H]2[C@H](C[C@@]3([C@@]2([C@@H](C[C@]45C3=CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)OC(=O)C)C)C)O[C@]8([C@@H]1OC([C@H]8O)(C)C)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 |
| 总状升麻 |
Racemose Bugbane |
Cimicifuga racemosa |
7. 相关靶点
8. 相关疾病
