3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 79 0 1 0 0 0 0 0999 V2000
-0.4236 2.9860 1.2938 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5060 -1.7129 1.3514 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4834 3.0385 -0.7433 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6401 1.7736 -2.0015 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4543 -0.1086 0.1025 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5269 2.7353 -0.6002 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0958 3.6248 1.4877 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5078 -2.5508 0.7811 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8034 -2.3354 -0.6388 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9977 -0.6563 -2.5750 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7630 -1.7193 -1.5221 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0834 0.6966 1.1054 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8544 0.6760 -0.2744 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4215 0.8681 0.8943 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3540 0.1570 -0.1812 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4408 2.2906 0.3586 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2783 -0.5943 1.8981 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6183 1.9723 -1.1138 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3374 -1.2334 0.5421 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3078 2.0004 1.8910 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1559 2.4663 -1.0465 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7308 -1.0762 1.9580 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0463 -0.2801 0.1340 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8932 -0.0797 -1.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3247 1.1340 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6865 -1.9633 0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7684 2.9681 0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7328 -1.5984 0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2211 -0.8017 -1.6301 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5659 -1.7390 -0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9267 -3.0070 1.5446 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1587 -1.0681 -0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8290 3.3291 -0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4858 -1.1935 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6185 -1.5904 -0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9114 -1.6593 0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7124 -1.9721 -1.9887 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4661 -3.0841 0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9727 -0.6924 -0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3623 -0.1068 -0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9220 0.8845 1.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9189 -0.4720 2.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8532 1.7394 -2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6565 -1.8949 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0142 1.9033 2.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3181 2.4010 1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1356 3.5292 -1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3327 -0.4022 2.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7261 -2.0448 2.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6821 -0.3534 -0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1921 -0.6799 -2.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0337 0.8782 -2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0119 1.3795 1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4555 2.0668 -0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3320 0.7173 0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3469 3.7656 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4790 2.2533 -2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1048 -2.5295 2.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0561 -3.6670 1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7742 -3.6649 1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0270 -2.7906 0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3259 3.0721 -1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7487 4.4179 -0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4197 2.9299 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5133 -0.9066 1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6985 -1.3482 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7652 -3.0605 -2.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6028 -1.5418 -2.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8718 -1.6132 -2.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7122 -3.7758 0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3328 -3.1205 1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7877 -3.4524 -0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5649 0.3177 -0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3785 -1.0122 -1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8138 -0.6317 0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 20 1 0 0 0 0
2 17 1 0 0 0 0
2 28 1 0 0 0 0
3 18 1 0 0 0 0
3 56 1 0 0 0 0
4 21 1 0 0 0 0
4 57 1 0 0 0 0
5 23 1 0 0 0 0
5 32 1 0 0 0 0
6 27 1 0 0 0 0
6 33 1 0 0 0 0
7 27 2 0 0 0 0
8 28 2 0 0 0 0
9 30 1 0 0 0 0
9 61 1 0 0 0 0
10 29 2 0 0 0 0
11 32 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 20 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 23 1 0 0 0 0
14 41 1 0 0 0 0
15 19 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
16 21 1 0 0 0 0
16 27 1 0 0 0 0
17 22 1 0 0 0 0
17 42 1 0 0 0 0
18 21 1 0 0 0 0
18 43 1 0 0 0 0
19 22 1 0 0 0 0
19 26 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 28 1 0 0 0 0
23 50 1 0 0 0 0
24 29 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 30 2 0 0 0 0
26 31 1 0 0 0 0
29 30 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
32 34 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 35 2 0 0 0 0
34 65 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
36 39 1 0 0 0 0
36 66 1 0 0 0 0
37 67 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
38 70 1 0 0 0 0
38 71 1 0 0 0 0
38 72 1 0 0 0 0
39 73 1 0 0 0 0
39 74 1 0 0 0 0
39 75 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)-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/C28H36O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,11,14,16,19-23,31-33H,8-10H2,1-6H3/b12-7+/t14-,16+,19+,20+,21+,22+,23-,26-,27+,28-/m0/s1
4.3 InChlKey
IRQXZTBHNKVIRL-GOTQHHPNSA-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)(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)(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
