3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
-0.6552 0.9301 -0.1605 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6860 -0.8799 -0.1788 O 0 5 0 0 0 0 0 0 0 0 0 0
0.7604 -1.8469 -0.8908 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7327 -1.4766 1.0800 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0712 2.8532 -1.3061 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4614 -2.8563 1.0628 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4797 -0.4166 0.2684 N 0 3 1 0 0 0 0 0 0 0 0 0
-2.3638 -0.7222 -0.7464 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7263 0.6365 -1.0777 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5177 1.0816 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8949 1.5968 -0.8709 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0626 -1.1449 1.5345 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5238 -1.7931 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9272 -2.0290 1.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4862 -2.5615 -0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0973 2.0353 -0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6640 0.1995 -0.3087 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9455 -1.3144 -0.0981 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9400 0.8240 0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2083 2.0936 0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6502 -2.0999 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9462 0.9975 -0.6032 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6990 -1.9571 -1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5031 3.2973 1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7864 4.5530 0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8858 -1.1149 -1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3383 0.6511 -2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9152 1.3658 1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5555 1.3953 0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6075 1.5116 -1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6016 2.6442 -0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9272 -1.7164 1.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7575 -0.4195 2.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5060 -2.7810 1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3446 -3.5643 -0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8064 -2.7109 -1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0227 0.3005 -1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6687 1.0103 1.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2130 0.1246 1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6725 0.9041 0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4228 0.6563 -1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7282 2.0619 -0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7442 -3.0467 -1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2125 -1.7481 -2.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7383 -1.6148 -1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3250 3.3908 1.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9790 -2.4145 1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9408 5.2912 1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2970 4.4248 0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1902 4.9816 -0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 16 1 0 0 0 0
2 7 1 0 0 0 0
3 15 1 0 0 0 0
3 21 1 0 0 0 0
4 18 1 0 0 0 0
4 47 1 0 0 0 0
5 16 2 0 0 0 0
6 21 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 20 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 22 1 0 0 0 0
17 37 1 0 0 0 0
18 21 1 0 0 0 0
18 23 1 0 0 0 0
19 20 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 24 2 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 25 1 0 0 0 0
24 46 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
M CHG 2 2 -1 7 1
4. 国际命名与标识
4.1 IUPAC Name
(1R,4E,6R,7R,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
4.2 InChl
InChI=1S/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4+/t11-,14-,15-,18-,19?/m1/s1
4.3 InChlKey
PLGBHVNNYDZWGZ-NRTYDQPPSA-N
4.4 Canonical SMILES
CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(C)O)C
4.5 lsomeric SMILES
C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)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
