3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 61 0 1 0 0 0 0 0999 V2000
-2.6267 0.5130 -0.1324 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9084 -2.6294 -2.1859 O 0 5 0 0 0 0 0 0 0 0 0 0
1.5630 -0.7636 0.5610 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9405 1.8347 0.7414 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1468 1.6399 1.8073 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7031 0.2584 -1.7266 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8439 -0.0215 2.3208 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4805 -0.4510 0.5207 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1229 -2.6146 -0.8430 N 0 3 1 0 0 0 0 0 0 0 0 0
-1.2993 -1.5142 -0.1432 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3121 -0.6555 0.6206 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5673 -2.3135 -0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5426 -1.5359 0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6515 -3.9123 -0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3091 -2.2382 0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5059 -3.5590 0.6888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7564 -1.5185 1.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0336 1.5956 0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3712 0.7115 0.0495 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5829 -0.0532 1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4076 1.2987 -1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5445 -0.1448 -0.5087 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3194 2.7363 -0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 2.2500 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1783 2.0687 -2.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1242 -1.4553 -1.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4046 2.5699 -1.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5829 3.8460 -0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5186 4.0580 0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7934 -0.9544 -0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9187 -0.3689 1.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1356 -3.2467 -0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9361 -1.6905 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4682 -0.9705 0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4176 -2.2231 1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3545 -4.5919 -0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4759 -4.3437 0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0865 -4.2880 1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3967 -2.2304 2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3051 -0.8411 2.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1134 0.4543 -1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7101 1.7342 0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8137 3.1098 0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6846 2.6298 -1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7981 1.3995 -2.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4863 2.5417 -2.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8116 2.8535 -1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5935 -2.1122 -0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0133 -2.0126 -1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5099 -1.2937 -2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6105 1.4953 1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1134 0.6666 -2.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3414 2.2781 -0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5861 3.4993 -1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1328 1.7968 -2.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2262 -0.9248 0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7798 4.7046 -0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8891 4.7226 1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6563 4.5429 0.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1514 3.1396 1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 18 1 0 0 0 0
2 9 1 0 0 0 0
3 17 1 0 0 0 0
3 20 1 0 0 0 0
4 19 1 0 0 0 0
4 51 1 0 0 0 0
5 18 2 0 0 0 0
6 21 1 0 0 0 0
6 52 1 0 0 0 0
7 20 2 0 0 0 0
8 22 1 0 0 0 0
8 56 1 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 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 23 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
22 41 1 0 0 0 0
23 27 1 0 0 0 0
23 28 2 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 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 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 29 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
M CHG 2 2 -1 9 1
4. 国际命名与标识
4.1 IUPAC Name
[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
4.2 InChl
InChI=1S/C20H31NO8/c1-6-12(2)17(23)29-15-8-10-21(27)9-7-14(16(15)21)11-28-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15-,16+,20-,21?/m0/s1
4.3 InChlKey
KDJGEXAPDZNXSD-QWNUQHEASA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)O)(C(C)(C)O)O)[O-]
4.5 lsomeric SMILES
C/C=C(/C)\C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)(C)O)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
