3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 76 0 1 0 0 0 0 0999 V2000
-1.5321 0.9849 1.5705 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8844 -2.4467 -1.2191 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1746 2.7840 -1.9877 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4266 4.3211 -1.4191 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2843 1.9742 3.2328 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6258 -3.2648 0.7086 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0784 -0.3991 3.6827 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.2460 -1.3679 2.2244 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7926 -0.7325 2.5114 N 0 3 0 0 0 0 0 0 0 0 0 0
-3.5548 -0.1351 -1.8289 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1315 -0.8014 -0.4720 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0919 -0.2183 -1.9857 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9817 -0.3269 0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8494 0.4149 -0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0973 1.3414 -1.8642 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2013 0.2123 0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3855 -0.4711 2.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8929 -0.8097 -3.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1564 -2.3091 -0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6109 0.7799 2.4891 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5619 -1.3803 -4.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9223 -3.0257 -0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2264 -3.0549 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5068 2.0119 2.4651 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4168 1.5959 2.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6080 1.7479 1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6259 0.8145 0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5765 1.0648 -0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5989 0.0710 -0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4051 2.2990 -0.9670 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4893 2.9498 0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6882 -0.3725 1.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4024 3.1970 -0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6198 -1.1209 0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6680 -1.3239 1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6058 0.1865 -1.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5913 -2.1115 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5545 4.0506 -2.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5675 -0.8060 -1.7813 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5602 -1.9561 -1.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8752 -4.3670 0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0986 -0.4891 -0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4267 -1.2612 -2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4289 0.2863 -2.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8679 0.0103 -0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9479 1.4941 -0.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0050 1.4195 -1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4043 1.8295 -2.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5092 1.9309 -1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7781 0.5387 1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1819 -0.6622 2.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7407 -1.3540 2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8065 -0.7989 -3.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2344 0.6121 3.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6375 -1.4451 -4.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9983 -1.8263 -4.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9867 -4.1267 -0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1795 -2.6312 0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1922 -4.1395 -0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4342 1.8537 3.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9839 2.8534 2.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7346 2.3491 1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2888 3.6716 0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6843 -2.2322 1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6726 1.0591 -2.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2230 4.0590 -3.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2979 4.8440 -2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3194 -0.6725 -2.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3091 -2.7246 -1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9116 -5.1699 0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3155 -4.7342 -0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8283 -4.0937 0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 25 1 0 0 0 0
2 22 2 0 0 0 0
3 30 1 0 0 0 0
3 38 1 0 0 0 0
4 33 1 0 0 0 0
4 38 1 0 0 0 0
5 25 2 0 0 0 0
6 37 1 0 0 0 0
6 41 1 0 0 0 0
7 9 1 0 0 0 0
8 9 2 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
11 42 1 0 0 0 0
12 14 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 16 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 50 1 0 0 0 0
17 20 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 21 2 0 0 0 0
18 53 1 0 0 0 0
19 22 1 0 0 0 0
19 23 2 0 0 0 0
20 24 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 31 2 0 0 0 0
27 28 1 0 0 0 0
27 32 2 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 34 1 0 0 0 0
29 36 1 0 0 0 0
30 33 2 0 0 0 0
31 33 1 0 0 0 0
31 63 1 0 0 0 0
32 35 1 0 0 0 0
34 35 2 0 0 0 0
34 37 1 0 0 0 0
35 64 1 0 0 0 0
36 39 2 0 0 0 0
36 65 1 0 0 0 0
37 40 2 0 0 0 0
38 66 1 0 0 0 0
38 67 1 0 0 0 0
39 40 1 0 0 0 0
39 68 1 0 0 0 0
40 69 1 0 0 0 0
41 70 1 0 0 0 0
41 71 1 0 0 0 0
41 72 1 0 0 0 0
M CHG 2 7 -1 9 1
4. 国际命名与标识
4.1 IUPAC Name
[(2S)-1-[(5R,6R)-5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl]propan-2-yl] 8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate
4.2 InChl
InChI=1S/C32H31NO8/c1-6-32(4)12-8-9-20(29(32)18(2)16-34)13-19(3)41-31(35)23-15-26-30(40-17-39-26)28-21-10-7-11-25(38-5)22(21)14-24(27(23)28)33(36)37/h6-7,9-11,14-16,19,29H,1-2,8,12-13,17H2,3-5H3/t19-,29+,32-/m0/s1
4.3 InChlKey
XXQZGCCUBVSBKJ-ZUECTMELSA-N
4.4 Canonical SMILES
C[C@@H](CC1=CCC[C@]([C@@H]1C(=C)C=O)(C)C=C)OC(=O)C2=CC3=C(C4=C5C=CC=C(C5=CC(=C24)[N+](=O)[O-])OC)OCO3
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 |
| 汉防己 |
Yellowmouth Dutchmanspipe |
Aristolochia heterophylla |
| 绵毛马兜铃 |
Wooly Dutchmanspipe |
Aristolochia mollissima |
7. 相关靶点
8. 相关疾病
