3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 59 0 1 0 0 0 0 0999 V2000
-2.8560 0.9652 -0.5790 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8185 0.1652 1.7560 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7404 1.4518 1.4115 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3567 -1.6830 1.3186 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7964 -0.9113 2.5555 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1106 -1.7491 -1.5607 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9876 -1.9779 -1.0171 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9050 -2.0457 1.4394 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7149 1.2703 -3.3071 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8679 0.8967 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6442 0.1404 0.3273 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1547 0.0711 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6107 -1.3410 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1074 2.2823 0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6754 1.1230 -1.8450 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1787 -1.2880 0.6137 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4098 -0.2597 1.4435 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6068 -0.7042 -0.7327 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3131 0.4129 0.6180 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4247 -0.0294 -1.4326 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3364 0.8454 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0190 -1.3446 -0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6950 -1.9996 -0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7080 2.1358 0.7060 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5887 1.4365 0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3233 -2.1118 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8525 0.6621 -2.7233 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6653 3.5867 1.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4146 0.0186 0.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9991 0.5370 -0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3044 2.1991 1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9723 2.7825 -0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2442 2.9429 0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5868 1.5322 -2.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4330 0.1987 -2.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8738 1.8419 -2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5865 -2.1992 0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0980 0.4884 1.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4213 0.0127 -0.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5279 -0.3117 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6459 -0.7628 -1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9875 0.8608 -0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6563 -3.0486 -0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8997 2.1600 -0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8950 1.4387 2.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5359 -1.7235 -0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4478 -3.1708 -0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2623 -0.5234 2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2663 -0.0429 -3.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5909 1.4478 -2.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0749 -2.0281 2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1293 4.1465 0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6226 4.0774 0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5080 3.6546 2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5940 -1.3385 -2.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1832 -1.5826 2.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2276 -1.3527 1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3478 1.8932 -2.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 20 1 0 0 0 0
2 11 1 0 0 0 0
2 48 1 0 0 0 0
3 19 1 0 0 0 0
3 24 1 0 0 0 0
4 16 1 0 0 0 0
4 51 1 0 0 0 0
5 17 1 0 0 0 0
5 56 1 0 0 0 0
6 18 1 0 0 0 0
6 55 1 0 0 0 0
7 22 2 0 0 0 0
8 26 1 0 0 0 0
8 57 1 0 0 0 0
9 27 1 0 0 0 0
9 58 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
11 21 1 0 0 0 0
12 22 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 23 2 0 0 0 0
13 26 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
20 27 1 0 0 0 0
20 41 1 0 0 0 0
21 25 2 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
23 43 1 0 0 0 0
24 25 1 0 0 0 0
24 28 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S)-4-hydroxy-3-(hydroxymethyl)-5,5-dimethyl-4-[(E,3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
4.2 InChl
InChI=1S/C19H30O9/c1-10(27-17-16(25)15(24)14(23)13(9-21)28-17)4-5-19(26)11(8-20)6-12(22)7-18(19,2)3/h4-6,10,13-17,20-21,23-26H,7-9H2,1-3H3/b5-4+/t10-,13+,14+,15-,16+,17+,19+/m0/s1
4.3 InChlKey
STLXSEIODIBOIC-CDPGZDAZSA-N
4.4 Canonical SMILES
C[C@@H](/C=C/[C@]1(C(=CC(=O)CC1(C)C)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
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 |
| 老鼠瓜 |
Common Caper |
Capparis spinosa |
7. 相关靶点
8. 相关疾病
