3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
1.9094 -3.2287 -0.2432 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7293 -0.8248 0.2660 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7477 0.9462 0.2182 O 0 5 0 0 0 0 0 0 0 0 0 0
0.6827 2.0198 0.7135 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1563 -2.3711 1.7411 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7738 1.5325 -1.0489 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4459 2.7800 -1.3266 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5522 0.4214 -0.1872 N 0 3 1 0 0 0 0 0 0 0 0 0
-2.4133 0.8729 0.7412 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7354 -0.4198 1.2107 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2023 -1.9799 -0.3574 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5883 -1.0844 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8885 -1.4158 1.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1663 0.9605 -1.5552 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6049 1.8577 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0232 -3.1115 -1.3580 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0739 -0.8148 -0.7793 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0383 1.9093 -1.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6780 -0.0467 0.4267 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1561 -1.7739 0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5596 2.7282 0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9170 1.4514 0.0889 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1387 -4.0401 -1.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9605 -0.7601 0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6105 2.1604 -0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5728 2.2316 1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9122 1.3676 1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2883 -0.2940 2.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0383 -1.4926 -0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6307 -1.4138 -0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5599 -1.2354 2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5677 -2.4609 1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0460 1.4605 -1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8590 0.1353 -2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4504 -3.0068 -2.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4357 -0.1556 -1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8743 -1.1494 -1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6415 2.5655 -2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9828 -0.0862 1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4123 3.6477 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8801 3.0477 1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4339 -4.3135 -0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1070 -4.9632 -1.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9994 -3.5800 -1.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7427 -0.7097 0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7675 -1.8159 1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3542 -0.3188 1.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6183 1.9375 1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0350 2.0940 2.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5871 3.3062 1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9906 2.4685 -1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 10 1 0 0 0 0
2 20 1 0 0 0 0
3 8 1 0 0 0 0
4 21 1 0 0 0 0
4 25 1 0 0 0 0
5 20 2 0 0 0 0
6 22 1 0 0 0 0
6 51 1 0 0 0 0
7 25 2 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 20 1 0 0 0 0
12 13 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 18 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 18 2 0 0 0 0
15 21 1 0 0 0 0
16 23 1 0 0 0 0
16 35 1 0 0 0 0
17 19 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
19 22 1 0 0 0 0
19 24 1 0 0 0 0
19 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 25 1 0 0 0 0
22 26 1 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 45 1 0 0 0 0
24 46 1 0 0 0 0
24 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
M CHG 2 3 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
(1R,3'S,6R,7R,17R)-7-hydroxy-3',6,7-trimethyl-14-oxidospiro[2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-4,2'-oxirane]-3,8-dione
4.2 InChl
InChI=1S/C18H25NO7/c1-10-8-18(11(2)26-18)16(21)25-13-5-7-19(23)6-4-12(14(13)19)9-24-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11+,13-,14-,17-,18?,19?/m1/s1
4.3 InChlKey
NKRQJWQYBNTAEV-RPYPHQRPSA-N
4.4 Canonical SMILES
CC1CC2(C(O2)C)C(=O)OC3CC[N+]4(C3C(=CC4)COC(=O)C1(C)O)[O-]
4.5 lsomeric SMILES
C[C@@H]1CC2([C@@H](O2)C)C(=O)O[C@@H]3CC[N+]4([C@@H]3C(=CC4)COC(=O)[C@]1(C)O)[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
7. 相关靶点
8. 相关疾病
