3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
-4.2503 -1.9188 1.0884 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0086 2.0905 -3.5108 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.6985 -0.5808 -2.3644 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9610 -2.0255 0.4018 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6683 1.6253 -1.3686 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6481 0.2738 0.7125 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9499 -2.1453 -0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5064 -1.6939 -0.2301 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1418 0.6894 -0.3478 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3666 0.1850 0.5989 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7032 -1.0300 0.5376 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8411 -2.3941 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9248 -1.2590 0.0738 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7528 -0.5270 -1.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3682 0.4788 0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1746 1.2272 0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0738 -3.5148 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5155 -2.2851 -1.7153 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5395 1.1997 0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2413 -1.0455 0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5707 1.1564 0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9508 0.1249 2.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2567 2.6187 0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6528 2.5239 0.8775 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4713 3.2526 0.8036 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0105 1.1649 2.8963 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9445 1.8087 -2.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5036 -1.3449 0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4852 -1.2538 1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0645 -2.9270 -1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8480 -3.1292 0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4001 -1.0722 -0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5009 -4.2793 -0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6945 -3.4777 1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1130 -3.8552 0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8437 -2.8758 -2.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4851 -2.7954 -1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6779 -1.3136 -2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2958 1.0022 1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2092 2.2396 0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0660 1.1454 -0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6109 -0.8215 2.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6295 3.2446 0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6113 0.5727 0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5968 3.0165 1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4894 4.3284 0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7091 1.0296 3.9309 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3173 2.1637 2.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 27 2 0 0 0 0
3 14 2 0 0 0 0
4 20 2 0 0 0 0
5 9 1 0 0 0 0
5 27 2 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
6 44 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
10 13 1 0 0 0 0
10 19 1 0 0 0 0
10 22 1 0 0 0 0
11 15 1 0 0 0 0
11 20 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
15 16 2 0 0 0 0
15 21 1 0 0 0 0
16 23 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
21 24 2 0 0 0 0
22 26 2 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
23 43 1 0 0 0 0
24 25 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4R,6S,8R)-4-chloro-3-ethenyl-2-isothiocyanato-3,7,7-trimethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),11,13-triene-9,16-dione
4.2 InChl
InChI=1S/C21H21ClN2O2S/c1-5-20(4)14(22)9-12-17(25)21(20,23-10-27)11-7-6-8-13-15(11)16(18(26)24-13)19(12,2)3/h5-8,12,14,16H,1,9H2,2-4H3,(H,24,26)/t12-,14-,16-,20-,21-/m1/s1
4.3 InChlKey
VLJMTNLRJHJRGI-NSZJAQNTSA-N
4.4 Canonical SMILES
C[C@]1([C@@H](C[C@@H]2C(=O)[C@@]1(C3=C4[C@@H](C2(C)C)C(=O)NC4=CC=C3)N=C=S)Cl)C=C
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
