3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
4.4317 -1.3428 1.2033 S 0 0 0 0 0 0 0 0 0 0 0 0
6.0155 -1.6827 -0.0584 S 0 0 0 0 0 0 0 0 0 0 0 0
6.8546 0.1642 -0.3813 S 0 0 0 0 0 0 0 0 0 0 0 0
1.6688 -1.0000 -2.0314 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7362 -2.4127 -1.0111 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4557 0.7192 2.9121 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2157 -0.4820 1.2220 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3145 -0.9062 -0.8468 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9889 -0.6520 1.0450 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4686 -0.5911 -1.3678 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6405 -0.5295 0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5900 -1.6416 -1.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6157 -0.2586 0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7631 -0.8316 0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7721 -1.6864 -0.7646 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6223 0.8261 1.9942 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8160 -0.7700 0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1110 0.7627 -1.8458 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0848 -1.0435 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5839 2.1367 1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1810 -0.7006 0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1336 1.9297 -1.9987 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3913 3.3252 -1.8488 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5869 3.0488 0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5917 3.8647 -0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5270 -0.5025 0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0670 0.2565 0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1401 -2.6437 -1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9740 -1.4779 -2.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5288 0.7870 2.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8566 -0.7995 1.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4809 -1.0684 -2.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0335 -0.3155 2.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3733 -0.1874 -0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0095 -1.9732 -0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3299 -0.1051 3.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4073 3.9515 -2.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7763 4.9283 -0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6225 0.2866 -0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2509 -0.3167 1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7321 -1.4833 0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7987 -0.5513 0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5718 0.2088 1.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5989 1.2095 0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 19 1 0 0 0 0
2 3 1 0 0 0 0
3 27 1 0 0 0 0
4 10 1 0 0 0 0
4 32 1 0 0 0 0
5 15 2 0 0 0 0
6 16 1 0 0 0 0
6 36 1 0 0 0 0
7 21 1 0 0 0 0
7 26 1 0 0 0 0
8 21 2 0 0 0 0
9 14 1 0 0 0 0
9 21 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
11 13 1 0 0 0 0
11 17 2 0 0 0 0
12 15 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 14 2 0 0 0 0
13 16 1 0 0 0 0
14 15 1 0 0 0 0
16 20 1 0 0 0 0
16 30 1 0 0 0 0
17 19 1 0 0 0 0
17 31 1 0 0 0 0
18 22 3 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 24 3 0 0 0 0
22 23 1 0 0 0 0
23 25 2 0 0 0 0
23 37 1 0 0 0 0
24 25 1 0 0 0 0
25 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl N-[(1R,4Z,8S,13Z)-1,8-dihydroxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]carbamate
4.2 InChl
InChI=1S/C18H17NO5S3/c1-24-17(22)19-16-14(21)11-18(23)9-6-4-3-5-7-13(20)15(16)12(18)8-10-26-27-25-2/h3-4,8,13,20,23H,10-11H2,1-2H3,(H,19,22)/b4-3-,12-8-/t13-,18-/m0/s1
4.3 InChlKey
KSPGUBODGVOTHI-XRJAHZOWSA-N
4.4 Canonical SMILES
COC(=O)NC1=C\2[C@H](C#C/C=C\C#C[C@@](/C2=C\CSSSC)(CC1=O)O)O
4.5 lsomeric SMILES
-
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
