3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
1.2858 -0.9951 -0.0798 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2575 0.8695 -0.3371 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.2407 1.5073 -0.9784 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3748 -2.6808 -1.3707 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2944 0.7316 0.7671 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8939 1.7733 1.2152 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0241 -0.0801 -0.5312 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0832 0.4060 0.1856 N 0 3 1 0 0 0 0 0 0 0 0 0
2.9124 0.6624 -0.7787 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3038 -0.7158 -1.0563 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1499 -1.0886 0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4821 -1.6582 -0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7187 1.1665 1.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0426 1.6867 -0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5024 1.9636 1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9015 2.3659 -0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3634 -1.9350 -0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7801 -1.8186 0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4684 0.8468 -0.3953 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1185 1.4071 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1506 -1.7384 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3215 -0.5430 -1.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1361 1.9019 -1.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5399 -1.8048 1.8504 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3820 -0.7689 -2.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8216 -1.9004 2.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5519 0.2522 0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2975 0.1868 1.8461 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3723 1.0700 -1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8823 -0.7627 -2.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1982 -1.3814 0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5943 -1.3502 1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1616 -1.6038 -1.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1863 -2.6993 -0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5681 1.8081 1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5284 0.4601 2.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0683 2.6915 1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5919 3.2706 -0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2186 2.6991 -1.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3274 -2.6735 -0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9178 -1.7406 0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4285 2.7795 -0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0372 1.5570 -1.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4531 2.2580 -2.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3718 -1.7044 2.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5084 0.0314 -3.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2918 -1.7712 -2.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5085 -2.5325 1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7388 -2.3672 3.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2526 -0.9060 2.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7797 -0.4835 2.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3026 -0.2059 1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3851 1.1886 2.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 17 1 0 0 0 0
2 8 1 0 0 0 0
3 16 1 0 0 0 0
3 20 1 0 0 0 0
4 17 2 0 0 0 0
5 19 1 0 0 0 0
5 27 1 0 0 0 0
6 20 2 0 0 0 0
7 27 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
18 21 1 0 0 0 0
18 24 2 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
21 22 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 25 2 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 26 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 28 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
M CHG 2 2 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
[(1R,4Z,7R,17R)-4-ethylidene-7-methyl-6-methylidene-14-oxido-3,8-dioxo-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] acetate
4.2 InChl
InChI=1S/C20H25NO7/c1-5-14-10-12(2)20(4,28-13(3)22)19(24)26-11-15-6-8-21(25)9-7-16(17(15)21)27-18(14)23/h5-6,16-17H,2,7-11H2,1,3-4H3/b14-5-/t16-,17-,20-,21?/m1/s1
4.3 InChlKey
VUEKZTPMPCTKDK-NZQWTBGOSA-N
4.4 Canonical SMILES
CC=C1CC(=C)C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(C)OC(=O)C
4.5 lsomeric SMILES
C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)OC(=O)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
7. 相关靶点
8. 相关疾病
