3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 71 0 1 0 0 0 0 0999 V2000
-5.1251 -1.3650 0.4570 S 0 0 0 0 0 0 0 0 0 0 0 0
4.9127 1.1841 1.1392 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8537 -0.9129 -1.3150 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3064 -1.7846 -2.4427 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9090 -2.5686 0.6147 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6528 3.2289 0.7070 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8308 -1.0996 2.8594 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5460 0.1013 0.0664 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1695 1.9003 -0.6087 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5959 0.6649 -0.1495 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7413 -1.3533 0.4900 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5805 0.7112 -0.8078 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6482 -0.3182 -0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7254 1.5080 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4010 0.0484 0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1533 0.1986 -0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9002 1.5672 -2.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9927 -1.4382 -1.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1028 1.1837 -0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7909 2.2859 1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4933 -0.6767 0.9629 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0935 -2.1915 -0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4385 2.3320 0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8370 -1.8137 0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1495 1.0420 -0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2478 -0.2667 2.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4929 -3.4100 -1.6745 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5145 -0.1051 -1.8233 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3404 1.2076 2.5148 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5338 1.6192 -0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9438 0.3447 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4654 2.6088 -0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3208 0.0888 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2763 1.0678 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8350 2.3471 -0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6332 -0.5887 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0523 -2.1483 0.7777 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1137 -0.9982 0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3242 -2.1310 2.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3636 -2.0699 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2018 2.4060 -2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8307 0.9829 -2.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9123 1.9877 -1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9557 2.8204 1.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0694 -4.3038 -1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1550 -3.3724 -2.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5824 -3.5150 -1.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5601 -1.1784 -2.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5720 -1.0558 -1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1751 -0.1884 -2.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4787 0.0459 -2.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9071 2.8473 -0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3848 -2.1461 1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5144 1.4759 3.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2865 1.3756 3.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3534 1.8417 1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2394 -0.4313 0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1407 3.5988 -1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5543 3.1275 -0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5634 -3.0956 0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5289 -2.3029 0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9740 -2.9630 2.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3900 -2.2172 2.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8063 -1.1955 2.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1726 -2.0572 -1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0004 -2.9326 0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9245 -1.1618 0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
1 36 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 16 2 0 0 0 0
4 18 1 0 0 0 0
4 48 1 0 0 0 0
5 24 1 0 0 0 0
5 53 1 0 0 0 0
6 23 2 0 0 0 0
7 26 2 0 0 0 0
8 38 2 0 0 0 0
9 25 1 0 0 0 0
9 30 1 0 0 0 0
9 52 1 0 0 0 0
10 34 1 0 0 0 0
10 36 2 0 0 0 0
11 36 1 0 0 0 0
11 38 1 0 0 0 0
11 61 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
13 18 2 0 0 0 0
14 20 2 0 0 0 0
15 21 2 0 0 0 0
16 19 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 25 2 0 0 0 0
20 23 1 0 0 0 0
20 44 1 0 0 0 0
21 24 1 0 0 0 0
21 26 1 0 0 0 0
22 24 2 0 0 0 0
22 27 1 0 0 0 0
25 28 1 0 0 0 0
26 29 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 57 1 0 0 0 0
32 35 2 0 0 0 0
32 58 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 59 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
37 40 1 0 0 0 0
37 60 1 0 0 0 0
39 62 1 0 0 0 0
39 63 1 0 0 0 0
39 64 1 0 0 0 0
40 65 1 0 0 0 0
40 66 1 0 0 0 0
40 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[6-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]-1,3-benzothiazol-2-yl]-2-methylpropanamide
4.2 InChl
InChI=1S/C29H27N3O7S/c1-11(2)27(38)32-28-31-16-8-7-15(9-18(16)40-28)30-13(4)20-17(34)10-19-29(6,26(20)37)22-24(36)12(3)23(35)21(14(5)33)25(22)39-19/h7-11,30,35-36H,1-6H3,(H,31,32,38)/b20-13+/t29-/m0/s1
4.3 InChlKey
BNCWAIZUIXKSMR-XAEUTPSSSA-N
4.4 Canonical SMILES
CC1=C(C(=C2C(=C1O)[C@@]3(C(=CC(=O)/C(=C(/C)\NC4=CC5=C(C=C4)N=C(S5)NC(=O)C(C)C)/C3=O)O2)C)C(=O)C)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
