3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
-1.3783 3.2503 0.7068 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4312 -1.2832 1.9457 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0826 2.6911 -1.5686 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2133 1.3058 -1.9666 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6790 0.1001 0.8009 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8413 2.6780 -0.5824 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0716 4.0393 1.1178 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6550 -2.1376 1.9252 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3193 -2.6899 -0.7664 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2253 -1.5113 -2.9182 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1363 -1.5628 -0.7340 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2748 -1.5198 -0.1695 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2742 -0.7323 -2.0970 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9806 0.9571 1.0083 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5185 0.5546 -0.4226 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4628 1.1436 0.9951 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0093 0.0029 -0.4325 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3686 2.3862 0.1244 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2906 -0.1024 2.0637 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1603 1.6097 -1.5177 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0986 -1.1599 0.6145 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3393 2.4034 1.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7320 2.1756 -1.3538 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7299 -0.6242 2.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2858 -0.1264 0.6580 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3088 -0.6096 -1.8192 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0907 1.0795 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4140 -1.9471 0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9119 3.1435 0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1220 -1.2478 1.5891 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6102 -1.3776 -1.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1218 -2.0237 -0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8144 -2.7020 1.7783 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4942 -0.6924 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1200 3.3182 -0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8990 -0.3220 0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9489 -1.1682 0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3863 -0.7186 0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7994 -2.6284 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7111 -0.9661 2.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7157 0.7465 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1002 -1.4236 -1.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0908 -2.3084 -2.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9328 -0.3275 -0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1281 1.4302 2.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1031 0.2907 3.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2215 1.1115 -2.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3313 -1.9062 0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2187 2.5868 2.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3358 2.7356 1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6760 3.1356 -1.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4294 0.1518 2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7992 -1.4351 2.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0646 -0.4704 -0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5165 -1.3041 -2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3721 0.1812 -2.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9478 1.5853 0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1379 1.8371 -0.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0981 0.6532 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8518 3.2432 -2.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0540 1.7848 -2.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0791 -2.0086 2.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6839 -3.3453 1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9978 -3.3504 2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6044 -2.5921 -1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0282 4.3658 -0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5411 3.2417 0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7879 2.8079 -1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0461 0.7069 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5799 -3.2453 0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8584 -3.0404 0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8220 -2.7757 -1.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7563 -0.7146 2.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0678 -0.3765 2.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5933 -2.0249 2.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8002 0.9057 0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3099 1.0875 -0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3096 1.4235 1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1073 -1.9882 -1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9322 -3.3476 -1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9490 -2.2318 -3.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 22 1 0 0 0 0
2 19 1 0 0 0 0
2 30 1 0 0 0 0
3 20 1 0 0 0 0
3 60 1 0 0 0 0
4 23 1 0 0 0 0
4 61 1 0 0 0 0
5 25 1 0 0 0 0
5 34 1 0 0 0 0
6 29 1 0 0 0 0
6 35 1 0 0 0 0
7 29 2 0 0 0 0
8 30 2 0 0 0 0
9 32 1 0 0 0 0
9 65 1 0 0 0 0
10 31 2 0 0 0 0
11 34 2 0 0 0 0
12 38 1 0 0 0 0
12 42 1 0 0 0 0
13 42 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
14 22 1 0 0 0 0
15 17 1 0 0 0 0
15 20 1 0 0 0 0
15 44 1 0 0 0 0
16 18 1 0 0 0 0
16 25 1 0 0 0 0
16 45 1 0 0 0 0
17 21 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
18 23 1 0 0 0 0
18 29 1 0 0 0 0
19 24 1 0 0 0 0
19 46 1 0 0 0 0
20 23 1 0 0 0 0
20 47 1 0 0 0 0
21 24 1 0 0 0 0
21 28 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 30 1 0 0 0 0
25 54 1 0 0 0 0
26 31 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 32 2 0 0 0 0
28 33 1 0 0 0 0
31 32 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
34 36 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
35 68 1 0 0 0 0
36 37 2 0 0 0 0
36 69 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
38 40 1 0 0 0 0
38 41 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
40 73 1 0 0 0 0
40 74 1 0 0 0 0
40 75 1 0 0 0 0
41 76 1 0 0 0 0
41 77 1 0 0 0 0
41 78 1 0 0 0 0
42 43 1 0 0 0 0
43 79 1 0 0 0 0
43 80 1 0 0 0 0
43 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
4.2 InChl
InChI=1S/C30H38O13/c1-12(27(4,5)43-14(3)31)8-18(33)42-21-23-29-11-40-30(23,26(38)39-7)24(36)20(35)22(29)28(6)10-16(32)19(34)13(2)15(28)9-17(29)41-25(21)37/h8,15,17,20-24,34-36H,9-11H2,1-7H3/b12-8+/t15-,17+,20+,21+,22+,23+,24-,28-,29+,30-/m0/s1
4.3 InChlKey
SREUSBYRKOPNJK-AJPRWBMOSA-N
4.4 Canonical SMILES
CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C(C)(C)OC(=O)C)(OC5)C(=O)OC)O)O)C)O
4.5 lsomeric SMILES
CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)OC(=O)C)(OC5)C(=O)OC)O)O)C)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 |
| 康利鸦胆子 |
Antidysenteric Brucea |
Brucea antidysenterica |
| 三分三 |
Anisodus Acutangulus C. Y. Wu Et C .Chen Ex C. Che |
- |
| 十大功劳叶 |
leaf of leatherleaf Mahonia |
Folium Mahoe |
| 鸦胆子 |
Java Brucea Fruit |
Fructus Bruceae |
7. 相关靶点
8. 相关疾病
