3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 49 0 1 0 0 0 0 0999 V2000
-3.9589 0.3340 0.5343 S 0 3 0 0 0 0 0 0 0 0 0 0
1.3075 1.9539 -0.8724 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9401 -1.5178 0.1311 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9370 -2.5010 -0.2292 O 0 5 0 0 0 0 0 0 0 0 0 0
-5.0328 -0.6139 0.6479 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7463 -3.2727 1.0121 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7830 1.0473 1.1715 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8905 -0.2511 -0.7488 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5582 -1.5245 -0.1607 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1393 -2.4394 -1.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3875 -1.7865 -1.7973 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4305 3.2435 -0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4656 -1.4557 -0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7985 -2.2127 0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0857 3.6177 0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8107 4.2370 -1.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5231 3.1744 0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7510 -0.1470 -0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9751 0.9273 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5233 1.9167 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1214 0.5771 2.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1520 -2.0989 0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3156 -1.2073 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0871 -1.3338 0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3887 -3.4013 -0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5591 -2.6774 -1.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8023 -2.4719 -2.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0930 -0.8949 -2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1368 -0.2213 -1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1399 3.1059 1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0562 4.6889 0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7387 3.4010 -0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 5.2532 -0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7516 3.9441 -1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0517 4.2522 -2.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8444 4.1838 1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4019 2.6352 0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2196 2.6912 1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2365 0.6281 -1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2630 2.2784 0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6761 2.6034 -0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9849 1.8100 -0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8427 0.9467 2.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7141 -0.3785 2.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3199 1.3044 1.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0953 -2.1910 1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2872 -3.0919 0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3749 -1.0916 -0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1840 -0.2042 0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2602 -1.6214 0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 18 1 0 0 0 0
1 20 1 0 0 0 0
1 21 1 0 0 0 0
2 12 1 0 0 0 0
2 19 1 0 0 0 0
3 14 1 0 0 0 0
3 22 1 0 0 0 0
4 13 1 0 0 0 0
6 14 2 0 0 0 0
7 19 2 0 0 0 0
8 9 1 0 0 0 0
8 19 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
13 18 2 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
M CHG 2 1 1 4 -1
4. 国际命名与标识
4.1 IUPAC Name
-
4.2 InChl
InChI=1S/C15H27NO6S/c1-7-21-13(18)12(16-14(19)22-15(2,3)4)9-8-11(17)10-23(5,6)20/h10,12H,7-9H2,1-6H3,(H-,16,17,19,20)/t12-/m0/s1
4.3 InChlKey
GJEMACVDVHPUAX-LBPRGKRZSA-N
4.4 Canonical SMILES
CCOC(=O)C(CCC(=C[S+](=O)(C)C)[O-])NC(=O)OC(C)(C)C
4.5 lsomeric SMILES
CCOC(=O)[C@H](CC/C(=C/[S+](=O)(C)C)/[O-])NC(=O)OC(C)(C)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
