3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 78 0 1 0 0 0 0 0999 V2000
-2.0691 -1.9951 -0.8687 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8807 -0.7190 0.9059 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5711 -1.1244 3.3790 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2223 1.0416 -0.5866 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8162 -4.5029 -0.3979 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6758 -0.8849 1.3158 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0101 1.7016 0.8571 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0011 -4.2812 -2.5533 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2350 2.8007 -1.7016 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1954 2.2466 -2.8336 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8691 0.8270 1.3343 N 0 0 1 0 0 0 0 0 0 0 0 0
4.4538 -0.0474 0.4945 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7363 -1.8090 1.2073 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5462 -2.2566 0.4731 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9801 -0.1394 1.1362 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5381 -1.1528 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4344 -1.0488 2.5085 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0915 0.4358 2.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7011 -1.1216 0.2139 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2326 0.5476 0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2661 2.2388 1.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1160 -3.0065 -0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3609 1.8784 0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2025 2.7891 0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7011 2.1032 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0910 -2.8433 -1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8168 -0.1023 0.0225 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3661 0.8773 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0415 0.3031 0.8427 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0119 -3.9945 -1.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0329 1.1072 0.0015 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3285 2.2285 -0.7624 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1020 1.6927 -1.5049 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4232 3.2273 -0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7197 0.7228 -0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3160 2.8129 -2.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7773 3.0855 -0.8522 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4134 1.8517 -0.7338 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7561 -5.4895 -0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2532 -2.7299 1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0700 -2.9272 1.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2404 -0.6462 2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1393 -0.5979 -0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4299 -1.6627 -0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3728 -1.5637 3.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2678 0.7632 3.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0179 1.0034 2.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2168 -0.2380 -0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3708 2.8728 1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7591 2.3367 2.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6702 2.8531 -0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5294 3.7988 0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6574 -1.0212 0.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4509 -3.3889 -2.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1173 -0.8248 -0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3269 -0.7176 2.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7412 0.8762 1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5806 0.4511 -0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0410 3.0149 -0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3964 0.9713 -2.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9413 4.1960 -0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2174 -0.2366 -0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9435 3.5286 -1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9175 3.3413 -2.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3381 3.9493 -1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4662 1.7644 -0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9544 -1.4063 0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6142 2.2168 0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8649 3.6508 -1.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2310 -6.3534 -1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4406 -5.0586 -1.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3349 -5.8166 0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7049 2.9772 -3.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 26 1 0 0 0 0
2 19 1 0 0 0 0
2 27 1 0 0 0 0
3 17 1 0 0 0 0
3 56 1 0 0 0 0
4 27 1 0 0 0 0
4 33 1 0 0 0 0
5 30 1 0 0 0 0
5 39 1 0 0 0 0
6 29 1 0 0 0 0
6 67 1 0 0 0 0
7 31 1 0 0 0 0
7 68 1 0 0 0 0
8 30 2 0 0 0 0
9 32 1 0 0 0 0
9 69 1 0 0 0 0
10 36 1 0 0 0 0
10 73 1 0 0 0 0
11 15 1 0 0 0 0
11 18 1 0 0 0 0
11 21 1 0 0 0 0
12 20 1 0 0 0 0
12 28 1 0 0 0 0
12 53 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 22 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
20 23 2 0 0 0 0
21 24 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 26 2 0 0 0 0
22 30 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 28 1 0 0 0 0
25 34 2 0 0 0 0
26 54 1 0 0 0 0
27 29 1 0 0 0 0
27 55 1 0 0 0 0
28 35 2 0 0 0 0
29 31 1 0 0 0 0
29 57 1 0 0 0 0
31 32 1 0 0 0 0
31 58 1 0 0 0 0
32 33 1 0 0 0 0
32 59 1 0 0 0 0
33 36 1 0 0 0 0
33 60 1 0 0 0 0
34 37 1 0 0 0 0
34 61 1 0 0 0 0
35 38 1 0 0 0 0
35 62 1 0 0 0 0
36 63 1 0 0 0 0
36 64 1 0 0 0 0
37 38 2 0 0 0 0
37 65 1 0 0 0 0
38 66 1 0 0 0 0
39 70 1 0 0 0 0
39 71 1 0 0 0 0
39 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,15S,16S,17S,21S)-15-hydroxy-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-oxa-3,13-diazapentacyclo[11.9.0.02,10.04,9.016,21]docosa-2(10),4,6,8,19-pentaene-20-carboxylate
4.2 InChl
InChI=1S/C27H34N2O10/c1-36-25(35)15-11-37-26(39-27-24(34)23(33)22(32)19(10-30)38-27)20-14(15)8-17-21-13(6-7-29(17)9-18(20)31)12-4-2-3-5-16(12)28-21/h2-5,11,14,17-20,22-24,26-28,30-34H,6-10H2,1H3/t14-,17+,18-,19-,20+,22-,23+,24-,26+,27+/m1/s1
4.3 InChlKey
HNZGKRAKJFZQAY-SBAWYOAKSA-N
4.4 Canonical SMILES
COC(=O)C1=COC(C2C1CC3C4=C(CCN3CC2O)C5=CC=CC=C5N4)OC6C(C(C(C(O6)CO)O)O)O
4.5 lsomeric SMILES
COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@H]3C4=C(CCN3C[C@H]2O)C5=CC=CC=C5N4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)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 |
| 杜仲叶 |
Eucommiae Folium |
- |
| 钩藤 |
Gambir Plant |
Ramulus Uncariae cum Uncis |
| 鬼箭羽 |
twig of Winged Euonymus |
Ramulus Euonymi |
| 华钩藤 |
Chinese Gambirplant |
Uncaria sinensis |
| 黄芩 |
root of Baikal skullcap |
Radix Scutellariae |
7. 相关靶点
8. 相关疾病
