3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 79 0 1 0 0 0 0 0999 V2000
5.8496 -0.5232 0.8373 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.8622 -1.4384 -1.3437 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0312 1.9727 1.3862 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8612 1.9661 1.1910 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3126 0.7729 -1.7863 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9845 -2.3236 1.0141 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4918 -4.2843 -0.0493 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7393 -2.5869 1.1986 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0287 -2.2407 -0.6767 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2388 1.5315 0.1742 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8356 2.6685 -0.0687 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0876 0.9781 -1.2535 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8881 3.1128 0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6811 0.8641 -0.6696 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0585 3.6930 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3564 1.9570 1.7044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8586 2.6287 -0.7254 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1518 0.9031 0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8756 0.1885 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0024 -0.3378 -1.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7031 1.5035 0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2879 1.5855 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4641 2.5040 0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9331 -1.1276 -0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1153 1.8895 -1.7257 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7086 -0.4346 -1.6280 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8704 0.6767 0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7919 0.6741 -1.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9532 -1.9925 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3610 0.7713 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9118 -0.1842 1.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9378 3.4342 1.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9526 -1.5071 0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9747 -3.3571 -0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0039 0.3116 2.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1093 0.0493 -1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1441 -0.8471 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3565 -3.6843 -2.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0531 0.0979 -2.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0477 -1.9143 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5764 -3.6827 1.5834 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0575 -4.2682 2.8794 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5532 3.9207 1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7353 4.2028 0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7042 4.4516 -0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5097 1.4772 2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0012 2.3640 2.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7455 3.1174 -1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2777 2.2297 -1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4959 0.1809 1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4943 0.3606 0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1323 2.1474 -0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2564 2.3005 -2.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6367 2.7393 -1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7923 1.4491 -2.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2846 -1.3280 -2.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8958 2.9592 2.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9329 3.8465 1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3466 4.3539 1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7970 0.0222 3.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1128 1.4002 1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9760 -0.0989 1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0592 2.4129 0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9403 -3.1703 0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8842 -4.5433 -2.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3018 -3.9409 -1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4809 -2.8543 -2.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0326 -0.8413 -2.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7952 0.9061 -3.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0746 0.2737 -2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5597 -4.4447 0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6022 -3.3240 1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0505 -3.5097 3.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6756 -5.1101 3.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0249 -4.6124 2.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
1 37 1 0 0 0 0
2 20 1 0 0 0 0
2 24 1 0 0 0 0
3 21 2 0 0 0 0
4 27 1 0 0 0 0
4 63 1 0 0 0 0
5 28 2 0 0 0 0
6 33 1 0 0 0 0
6 64 1 0 0 0 0
7 34 2 0 0 0 0
8 40 1 0 0 0 0
8 41 1 0 0 0 0
9 40 2 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 23 1 0 0 0 0
11 52 1 0 0 0 0
12 30 2 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 43 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
14 25 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 24 1 0 0 0 0
19 27 2 0 0 0 0
20 26 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 28 1 0 0 0 0
23 32 1 0 0 0 0
24 29 2 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 28 1 0 0 0 0
26 56 1 0 0 0 0
27 31 1 0 0 0 0
29 33 1 0 0 0 0
29 34 1 0 0 0 0
31 33 2 0 0 0 0
31 35 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
34 38 1 0 0 0 0
35 60 1 0 0 0 0
35 61 1 0 0 0 0
35 62 1 0 0 0 0
36 37 2 0 0 0 0
36 39 1 0 0 0 0
37 40 1 0 0 0 0
38 65 1 0 0 0 0
38 66 1 0 0 0 0
38 67 1 0 0 0 0
39 68 1 0 0 0 0
39 69 1 0 0 0 0
39 70 1 0 0 0 0
41 42 1 0 0 0 0
41 71 1 0 0 0 0
41 72 1 0 0 0 0
42 73 1 0 0 0 0
42 74 1 0 0 0 0
42 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-[4-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
4.2 InChl
InChI=1S/C30H33N3O8S/c1-7-40-28(39)26-15(4)32-29(42-26)33-10-8-17(9-11-33)31-14(3)20-18(35)12-19-30(6,27(20)38)22-24(37)13(2)23(36)21(16(5)34)25(22)41-19/h12,17,31,36-37H,7-11H2,1-6H3/b20-14+/t30-/m0/s1
4.3 InChlKey
XEDNRCUOEWKGIF-UBYRCBJFSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(N=C(S1)N2CCC(CC2)N/C(=C/3\C(=O)C=C4[C@](C3=O)(C5=C(C(=C(C(=C5O4)C(=O)C)O)C)O)C)/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
