3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 91 0 1 0 0 0 0 0999 V2000
2.1972 -1.4657 -2.0175 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1079 -1.5468 -0.0945 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7085 2.3033 2.1221 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4703 0.0804 0.2057 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9025 1.7759 1.3099 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2750 2.4793 2.8883 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2600 -3.4149 -1.4318 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8738 1.8455 0.7070 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8092 0.4619 -0.0761 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4807 1.8069 -0.3242 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0707 0.4770 -0.7771 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0405 1.5028 0.1129 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5172 0.3890 -1.2408 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9011 0.5441 -0.8775 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3230 -0.3341 -1.7943 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0515 -0.7238 -1.2574 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4156 2.2826 0.8808 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4378 0.9910 -0.1567 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5174 -1.1362 -1.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6833 1.4136 1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7925 2.8109 0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5763 2.8897 -1.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2121 0.0588 -0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8773 1.0401 -2.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3069 1.3105 -2.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5104 0.4146 1.2191 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8531 2.6883 1.6017 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2340 -0.6597 -0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7095 -0.4639 1.5833 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3552 -0.8697 0.2574 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4183 -1.2656 -2.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2540 -2.8777 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6355 -0.1080 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6423 0.6470 0.6218 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4023 -3.5998 0.9669 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7627 1.1065 -0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9082 -0.4588 0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6306 -0.4252 0.9678 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1041 1.4110 -0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2391 -3.0081 2.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1395 -4.7251 0.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4360 -5.6478 2.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0327 -0.1409 0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0766 0.9175 1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2090 0.1841 -2.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5635 -1.2983 -2.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7388 3.3160 0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8842 1.9080 -0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2806 -1.4777 -2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6324 -1.7024 -0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3606 1.9607 1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4220 0.5218 1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0697 3.5582 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2668 3.2364 -0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8742 3.7117 -1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4058 2.4936 -2.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5671 3.3555 -1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8669 2.1308 -2.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2177 0.7291 -3.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8956 0.7530 -2.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4999 1.9042 -2.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1455 1.9929 -1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6155 0.6390 -2.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6975 0.1726 1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3363 3.6716 1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4039 0.0356 2.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3471 -1.3703 2.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6026 -1.9392 0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3097 2.6573 2.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6943 -2.3211 -1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5278 -1.2382 -2.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2185 -0.7548 -2.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8488 2.9195 3.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9825 1.6970 -1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3199 -1.2876 0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8363 -1.0375 0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5658 0.0361 1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2392 -1.0406 1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6860 2.2236 -1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3200 -2.1297 2.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2643 -2.6985 1.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3076 -3.7088 3.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5733 -5.0482 -0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5179 -5.7986 2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9697 -6.6211 1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0927 -5.2796 3.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 19 1 0 0 0 0
2 16 1 0 0 0 0
2 32 1 0 0 0 0
3 17 1 0 0 0 0
3 69 1 0 0 0 0
4 18 1 0 0 0 0
4 34 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 27 1 0 0 0 0
6 73 1 0 0 0 0
7 32 2 0 0 0 0
8 34 2 0 0 0 0
9 37 1 0 0 0 0
9 39 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
10 22 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 43 1 0 0 0 0
12 14 1 0 0 0 0
12 21 1 0 0 0 0
12 44 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
13 24 1 0 0 0 0
14 16 1 0 0 0 0
14 23 1 0 0 0 0
14 25 1 0 0 0 0
15 16 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
17 20 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 27 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 26 1 0 0 0 0
23 28 2 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 29 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
29 30 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
31 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
32 35 1 0 0 0 0
33 36 1 0 0 0 0
33 37 2 0 0 0 0
34 38 1 0 0 0 0
35 40 1 0 0 0 0
35 41 2 0 0 0 0
36 39 2 0 0 0 0
36 74 1 0 0 0 0
37 75 1 0 0 0 0
38 76 1 0 0 0 0
38 77 1 0 0 0 0
38 78 1 0 0 0 0
39 79 1 0 0 0 0
40 80 1 0 0 0 0
40 81 1 0 0 0 0
40 82 1 0 0 0 0
41 42 1 0 0 0 0
41 83 1 0 0 0 0
42 84 1 0 0 0 0
42 85 1 0 0 0 0
42 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-8-(furan-3-yl)-4,19-dihydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] (E)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C33H44O9/c1-8-16(2)30(37)42-29-27-28-31(5,15-39-27)24(40-18(4)34)13-23(35)32(28,6)22-12-25(36)41-21-11-20(19-9-10-38-14-19)17(3)26(21)33(22,29)7/h8-10,14,20-25,27-29,35-36H,11-13,15H2,1-7H3/b16-8+/t20-,21+,22-,23+,24-,25-,27-,28+,29-,31-,32+,33-/m1/s1
4.3 InChlKey
YOBMBNWOJMLHDF-VOYNGPTCSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1C2C3C(CO2)(C(CC(C3(C4C1(C5=C(C(CC5OC(C4)O)C6=COC=C6)C)C)C)O)OC(=O)C)C
4.5 lsomeric SMILES
C/C=C(\C)/C(=O)O[C@@H]1[C@H]2[C@H]3[C@](CO2)([C@@H](C[C@@H]([C@@]3([C@@H]4[C@@]1(C5=C([C@@H](C[C@@H]5O[C@H](C4)O)C6=COC=C6)C)C)C)O)OC(=O)C)C
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 |
| 川楝皮 |
Szechwan Chinaberry Bark |
Melia toosendan |
7. 相关靶点
8. 相关疾病
