3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
-0.7823 -0.8099 0.3718 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8584 0.9449 0.3356 O 0 5 0 0 0 0 0 0 0 0 0 0
0.6789 1.7629 -0.1836 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9554 -3.1391 0.5084 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1654 1.7815 0.5855 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0031 -2.1814 2.0520 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3376 -2.0732 -2.0475 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9729 3.0783 1.1853 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6921 0.4375 -0.1648 N 0 3 1 0 0 0 0 0 0 0 0 0
-2.4800 0.9449 0.6329 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8171 -0.3028 1.2362 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6751 -1.0612 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9720 -1.2982 1.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4600 0.9242 -1.5851 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6857 1.7868 -0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2406 1.7822 -1.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4833 2.5535 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9194 -1.0479 -0.7443 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0760 -2.2154 -0.1285 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8765 -0.2287 0.2186 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0115 1.3013 -0.1274 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0583 -1.7438 0.9086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7756 -1.6049 -1.9111 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2793 -3.0037 -1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8493 2.1536 0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6177 -0.3778 1.7307 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2510 1.6366 -1.6005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9065 1.5660 1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3953 -0.0780 2.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0988 -1.4802 -0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7048 -1.4283 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6397 -1.0544 2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6537 -2.3399 1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3437 1.4946 -1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3264 0.0637 -2.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8607 2.3281 -2.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4084 3.4932 -0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5418 2.7870 1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2181 -0.3379 -1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8835 -0.6544 0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3907 -2.4491 -1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4563 -0.8593 -2.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1552 -1.9433 -2.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4929 -3.6294 -0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9261 -3.6700 -1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6410 0.0163 2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3686 0.1686 2.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6952 -1.4174 2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1930 1.2031 -1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3495 2.7208 -1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4332 1.3088 -2.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4337 -3.9080 0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3163 2.7091 0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8428 -2.5805 -2.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 22 1 0 0 0 0
2 9 1 0 0 0 0
3 17 1 0 0 0 0
3 25 1 0 0 0 0
4 19 1 0 0 0 0
4 52 1 0 0 0 0
5 21 1 0 0 0 0
5 53 1 0 0 0 0
6 22 2 0 0 0 0
7 24 1 0 0 0 0
7 54 1 0 0 0 0
8 25 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 23 1 0 0 0 0
18 39 1 0 0 0 0
19 22 1 0 0 0 0
19 24 1 0 0 0 0
20 21 1 0 0 0 0
20 26 1 0 0 0 0
20 40 1 0 0 0 0
21 25 1 0 0 0 0
21 27 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
M CHG 2 2 -1 9 1
4. 国际命名与标识
4.1 IUPAC Name
(1R,6S,17R)-4,7-dihydroxy-4-(hydroxymethyl)-5,6,7-trimethyl-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
4.2 InChl
InChI=1S/C18H27NO8/c1-10-11(2)18(24,9-20)16(22)27-13-5-7-19(25)6-4-12(14(13)19)8-26-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11?,13+,14+,17?,18?,19?/m0/s1
4.3 InChlKey
FEMZDTCUQKSHTJ-PCUYSKIASA-N
4.4 Canonical SMILES
CC1C(C(C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C1(C)O)[O-])(CO)O)C
4.5 lsomeric SMILES
C[C@H]1C(C(C(=O)O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)C1(C)O)[O-])(CO)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
