3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
92 98 0 1 0 0 0 0 0999 V2000
-1.1697 1.3594 -0.7506 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0510 2.7442 -0.7394 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0619 -2.9204 1.0799 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8684 -0.5574 0.9097 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8889 -3.4179 1.3615 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4727 -1.0733 -2.6468 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4706 -2.8807 -1.1429 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1552 3.0212 1.7650 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0459 1.1404 -3.0469 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2854 0.6288 2.8382 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3517 -0.5624 -1.4103 N 0 0 2 0 0 0 0 0 0 0 0 0
2.2037 -0.6067 0.8079 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6321 0.9122 0.9028 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7920 -0.9162 1.4748 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0442 -0.6753 -0.7302 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0679 0.5203 -0.9509 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4412 -0.1026 1.0031 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3865 0.1634 -0.5243 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5890 1.6335 0.0041 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0963 1.0756 0.3797 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2672 -1.5605 1.4548 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2951 -2.3808 1.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1646 -2.3163 0.8378 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6233 -0.9887 1.4194 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0880 -0.9396 -1.3637 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1337 0.6499 -1.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2169 -2.3299 -0.7078 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0422 0.2043 1.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7312 -1.2684 1.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6329 2.5175 0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2558 -0.7987 -2.8476 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6001 1.5254 -2.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9782 3.5746 -1.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6314 -0.9779 -3.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5219 -3.8096 2.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6089 0.2528 1.7223 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3605 -3.4246 -2.4454 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8978 2.2749 -2.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5993 4.3547 2.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8890 0.6341 1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4842 1.8599 1.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4955 -0.2333 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6860 2.2183 0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6972 0.1250 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2925 1.3508 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5422 1.2453 1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9041 -0.7220 2.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5951 -1.6267 -1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1182 0.8733 -1.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5306 0.8366 1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8278 2.0214 0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1317 -1.4556 2.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8746 -2.9902 0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3610 -2.8827 2.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6755 -1.0826 2.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1260 -0.6517 -1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7937 1.4717 -1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1862 0.4864 -1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4236 -2.9957 -1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9903 0.5240 2.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0849 0.3476 0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0338 -1.6860 0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3713 -1.7834 1.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3041 3.1697 -0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7302 2.5361 0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7228 0.0088 -3.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6929 -1.7225 -3.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8711 -3.3623 2.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1816 -0.2249 -3.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2571 3.7773 -0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4940 3.1445 -2.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4095 4.5313 -1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1885 -0.0377 -3.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2300 -1.7107 -2.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5266 -1.3465 -4.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2446 -4.8244 1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0417 -3.6027 3.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6096 -3.7822 2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2832 -3.9747 -2.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5291 -4.1322 -2.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2763 -2.6417 -3.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7072 1.6017 -1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0984 2.6724 -3.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8371 3.1199 -1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1990 4.6818 2.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2276 5.0256 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6920 4.3914 2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0222 2.5484 2.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0586 -1.1983 -0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1490 3.1732 0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1706 -0.5511 -1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2283 1.6298 -0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 32 1 0 0 0 0
2 19 1 0 0 0 0
2 33 1 0 0 0 0
3 21 1 0 0 0 0
3 35 1 0 0 0 0
4 24 1 0 0 0 0
4 36 1 0 0 0 0
5 23 1 0 0 0 0
5 68 1 0 0 0 0
6 25 1 0 0 0 0
6 69 1 0 0 0 0
7 27 1 0 0 0 0
7 37 1 0 0 0 0
8 30 1 0 0 0 0
8 39 1 0 0 0 0
9 32 2 0 0 0 0
10 36 2 0 0 0 0
11 15 1 0 0 0 0
11 26 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 21 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
13 46 1 0 0 0 0
14 17 1 0 0 0 0
14 22 1 0 0 0 0
14 47 1 0 0 0 0
15 16 1 0 0 0 0
15 48 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 49 1 0 0 0 0
17 18 1 0 0 0 0
17 24 1 0 0 0 0
17 50 1 0 0 0 0
18 25 1 0 0 0 0
19 51 1 0 0 0 0
20 26 1 0 0 0 0
20 28 1 0 0 0 0
20 30 1 0 0 0 0
21 29 1 0 0 0 0
21 52 1 0 0 0 0
22 23 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 24 1 0 0 0 0
23 27 1 0 0 0 0
24 55 1 0 0 0 0
25 27 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
27 59 1 0 0 0 0
28 29 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
31 34 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
32 38 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
36 40 1 0 0 0 0
37 79 1 0 0 0 0
37 80 1 0 0 0 0
37 81 1 0 0 0 0
38 82 1 0 0 0 0
38 83 1 0 0 0 0
38 84 1 0 0 0 0
39 85 1 0 0 0 0
39 86 1 0 0 0 0
39 87 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
41 43 1 0 0 0 0
41 88 1 0 0 0 0
42 44 2 0 0 0 0
42 89 1 0 0 0 0
43 45 2 0 0 0 0
43 90 1 0 0 0 0
44 45 1 0 0 0 0
44 91 1 0 0 0 0
45 92 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2R,3R,4R,5R,6S,7S,8R,10R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
4.2 InChl
InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)14-13-21(41-4)33-20-15-32(39)28(44-30(38)19-11-9-8-10-12-19)22(20)34(45-18(2)36,27(37)29(32)43-6)23(26(33)35)24(42-5)25(31)33/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21+,22-,23?,24+,25-,26-,27+,28-,29+,31+,32-,33+,34-/m1/s1
4.3 InChlKey
PHASMOUKYDUAOZ-KEKFPNDMSA-N
4.4 Canonical SMILES
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H](C([C@H]31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)COC
4.5 lsomeric SMILES
-
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 |
| 草乌 |
Kusnezoff Monkshood Root |
Radix Aconiti Kusnezoffii |
7. 相关靶点
8. 相关疾病
