3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
94100 0 1 0 0 0 0 0999 V2000
-0.9620 -1.1172 0.6871 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1872 -2.6981 0.8338 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6050 2.8758 -0.9871 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4460 0.8393 -1.0417 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9613 3.1966 0.9851 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3759 -3.1274 -1.5770 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8597 -0.9148 2.9861 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8373 -0.3712 -2.9604 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1931 -1.1551 0.4313 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6433 0.5350 1.5246 N 0 0 2 0 0 0 0 0 0 0 0 0
2.5995 0.6202 -0.7429 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9424 -0.9236 -0.8032 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2402 1.0015 -1.4801 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3755 0.7144 0.7858 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3232 -0.4223 0.9739 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0537 0.2644 -1.0492 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0852 0.0098 0.4764 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8217 -1.5747 0.0569 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3707 -1.1645 -0.2151 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7450 1.5038 -1.3476 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8157 2.4959 -1.3857 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6533 2.5177 -0.9340 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1670 1.2089 -1.5097 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6933 1.1735 1.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3675 -0.7228 1.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4014 -0.3601 -1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7427 2.5471 0.6054 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1752 1.1289 -0.9927 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8291 -2.6366 -0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4978 0.7928 2.9540 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0514 -3.4612 1.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4272 -1.2527 1.9560 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8526 0.9014 3.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1602 3.7305 -1.9755 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1882 0.0415 -1.8659 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8489 3.7814 2.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7517 -4.4870 -1.7825 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7801 -1.8964 1.9155 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5073 -0.2731 -1.2614 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1404 -1.4800 -1.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1132 0.6376 -0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3793 -1.7762 -0.9904 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3521 0.3415 0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9852 -0.8653 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7556 -0.1793 1.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8780 -1.2638 -1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3909 0.7793 -2.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9695 1.6935 1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2921 -0.7377 2.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1739 -0.6734 -1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0699 -1.9289 -0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6509 1.3998 -2.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4124 3.1020 -0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9024 2.9498 -2.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1864 3.3781 -1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1673 1.2938 -2.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7351 0.9687 1.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1583 1.2978 2.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9548 -1.5162 1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4153 -0.6150 1.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3747 -0.6879 -2.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4198 -0.5608 -0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0888 3.1605 0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4611 1.5381 -0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8750 1.5975 -1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9218 -2.7182 -0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4285 -3.2587 0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9804 1.7487 3.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8983 0.0223 3.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5594 -2.9957 2.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3512 -3.6285 0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4135 -4.4385 1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3527 -0.0678 3.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5155 1.5933 3.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7238 1.2867 4.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9314 4.7617 -1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7100 3.5468 -2.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2476 3.6376 -2.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6415 3.0302 3.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0754 4.5559 2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8046 4.2555 2.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3087 -5.1256 -1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3748 -4.8027 -2.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8414 -4.5870 -1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7935 -2.7070 1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5355 -1.1474 1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0021 -2.3288 2.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6796 -2.2015 -2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6456 1.5888 -0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8670 -2.7186 -1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7667 1.0938 0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7151 -0.5739 1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9679 0.7582 0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1307 -0.0263 2.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 32 1 0 0 0 0
2 18 1 0 0 0 0
2 31 1 0 0 0 0
3 20 1 0 0 0 0
3 34 1 0 0 0 0
4 23 1 0 0 0 0
4 35 1 0 0 0 0
5 27 1 0 0 0 0
5 36 1 0 0 0 0
6 29 1 0 0 0 0
6 37 1 0 0 0 0
7 32 2 0 0 0 0
8 35 2 0 0 0 0
9 44 1 0 0 0 0
9 45 1 0 0 0 0
10 14 1 0 0 0 0
10 25 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 20 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
12 46 1 0 0 0 0
13 16 1 0 0 0 0
13 21 1 0 0 0 0
13 47 1 0 0 0 0
14 15 1 0 0 0 0
14 48 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 49 1 0 0 0 0
16 17 1 0 0 0 0
16 23 1 0 0 0 0
16 50 1 0 0 0 0
17 24 1 0 0 0 0
18 51 1 0 0 0 0
19 25 1 0 0 0 0
19 26 1 0 0 0 0
19 29 1 0 0 0 0
20 28 1 0 0 0 0
20 52 1 0 0 0 0
21 22 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 23 1 0 0 0 0
22 27 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
24 27 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 28 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 63 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
29 67 1 0 0 0 0
30 33 1 0 0 0 0
30 68 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 38 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 39 1 0 0 0 0
36 79 1 0 0 0 0
36 80 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 85 1 0 0 0 0
38 86 1 0 0 0 0
38 87 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
40 42 1 0 0 0 0
40 88 1 0 0 0 0
41 43 2 0 0 0 0
41 89 1 0 0 0 0
42 44 2 0 0 0 0
42 90 1 0 0 0 0
43 44 1 0 0 0 0
43 91 1 0 0 0 0
45 92 1 0 0 0 0
45 93 1 0 0 0 0
45 94 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2R,3R,4S,5R,6S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
4.2 InChl
InChI=1S/C35H49NO9/c1-8-36-17-33(18-39-3)14-13-25(42-6)35-23-15-22-24(41-5)16-34(45-19(2)37,27(31(35)36)29(43-7)30(33)35)26(23)28(22)44-32(38)20-9-11-21(40-4)12-10-20/h9-12,22-31H,8,13-18H2,1-7H3/t22-,23-,24+,25+,26-,27+,28+,29+,30-,31?,33+,34-,35+/m1/s1
4.3 InChlKey
LYUPEIXJYAJCHL-RMQZIYKOSA-N
4.4 Canonical SMILES
CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C7=CC=C(C=C7)OC)OC)OC(=O)C)OC)OC)COC
4.5 lsomeric SMILES
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)OC)OC(=O)C)OC)OC)COC
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 |
| 败酱 |
Whiteflower Patrinia Equivalent plant: Patrinia sc |
Patrinia villosa |
| 败酱草 |
All - grass of Dahurian Patrinia |
Herba Patriniae |
| 侧柏叶 |
leafy twigs of Oriental Arborvitae |
Cacumen et Folium Biotae |
| 椿皮 |
Ailanthus bark, Tree of heaven bark |
Cortex Tooe Sinensis |
| 滇西乌头 |
Yunnanwest Monkshood |
Aconitum bulleyanum |
| 冬虫夏草 |
Chinese Caterpillar Fungus |
Cordyceps |
| 附子 |
Common Monkshood Daughter Root |
Radix Aconiti Lateralis |
| 丽江乌头 |
Likiang Monkshood |
Aconitum forrestii [Syn. Aconitum likiangense ] |
7. 相关靶点
8. 相关疾病
