3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
2.3218 0.2337 0.3229 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5649 -1.8167 -0.1911 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2689 -3.9303 -0.7298 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7294 -2.3047 -0.7608 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4085 -0.1315 0.1413 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4656 2.5505 0.5588 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1234 2.4620 -0.4089 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7754 -1.3276 1.3660 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0577 -2.8157 0.4097 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3682 -5.6660 0.1009 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6361 2.8234 -1.6921 O 0 5 0 0 0 0 0 0 0 0 0 0
-5.9911 2.7048 0.4792 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2575 2.6344 -0.5227 N 0 3 0 0 0 0 0 0 0 0 0 0
2.7832 -0.9433 -0.3427 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2620 -1.1771 -0.0250 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0968 0.0491 -0.3946 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4849 1.3280 0.1773 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9886 1.4118 -0.1244 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9143 -2.1066 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3110 -2.8659 0.2188 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7241 -2.2879 0.3112 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7579 -3.3762 0.6005 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5743 -4.5691 -0.3368 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1181 -5.0117 -0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1289 2.7971 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2885 2.8114 1.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6063 3.0333 -0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5971 3.2981 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0745 3.0619 1.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7566 3.2837 -1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0541 3.5659 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8443 2.2812 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6269 -0.8169 -1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3931 -1.4045 1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2191 0.1253 -1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6621 1.3887 1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8389 1.5369 -1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2199 -3.0384 -0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0071 -2.2227 1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -3.2343 1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9773 -1.7534 -0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7135 -3.6969 1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9060 -4.2968 -1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9829 -5.8137 -1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8033 -5.4250 0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6044 -2.1186 -1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3350 -0.1853 1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9777 2.4271 -1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5262 -1.7746 2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1342 -2.5380 -0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2350 -6.3954 -0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6900 2.6264 2.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2470 3.0436 -1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7192 3.0678 2.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1514 3.4680 -2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2036 4.2592 -0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4372 4.1000 0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7949 1.6078 0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5019 1.7328 -1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 20 1 0 0 0 0
3 24 1 0 0 0 0
4 15 1 0 0 0 0
4 46 1 0 0 0 0
5 16 1 0 0 0 0
5 47 1 0 0 0 0
6 18 1 0 0 0 0
6 25 1 0 0 0 0
7 17 1 0 0 0 0
7 48 1 0 0 0 0
8 21 1 0 0 0 0
8 49 1 0 0 0 0
9 22 1 0 0 0 0
9 50 1 0 0 0 0
10 23 1 0 0 0 0
10 51 1 0 0 0 0
11 13 1 0 0 0 0
12 13 2 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
21 41 1 0 0 0 0
22 23 1 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 29 1 0 0 0 0
26 52 1 0 0 0 0
27 30 2 0 0 0 0
27 53 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
31 32 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
M CHG 2 11 -1 13 1
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[4-(2-nitroethyl)phenoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
4.2 InChl
InChI=1S/C19H27NO12/c21-11-7-29-18(16(25)13(11)22)30-8-12-14(23)15(24)17(26)19(32-12)31-10-3-1-9(2-4-10)5-6-20(27)28/h1-4,11-19,21-26H,5-8H2/t11-,12-,13+,14-,15+,16-,17-,18+,19-/m1/s1
4.3 InChlKey
ZHVLPKFAODFQST-BMVMOQKNSA-N
4.4 Canonical SMILES
C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC=C(C=C3)CC[N+](=O)[O-])O)O)O)O)O)O
4.5 lsomeric SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)CC[N+](=O)[O-])O)O)O)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 |
| 天葵子 |
Muskroot-like Semiaquilegia Root |
Radix Semiaquilegiae |
7. 相关靶点
8. 相关疾病
