3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 1 0 0 0 0 0999 V2000
-7.1381 1.7228 -0.4184 S 0 0 0 0 0 0 0 0 0 0 0 0
4.9502 -1.8162 0.2341 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8244 2.0435 -0.3676 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3878 2.8446 0.5457 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1167 0.2804 -1.0234 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2230 -1.8158 0.6443 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5646 -2.2790 -1.6128 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3285 -0.9019 0.2778 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8646 -0.4624 -0.2740 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0091 0.4285 0.1324 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5901 1.0321 -0.1507 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3291 -0.6768 0.0710 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8314 0.2173 0.8685 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2136 0.4699 0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7077 -1.2646 0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8092 -0.7583 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6987 0.9458 0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7675 0.4832 2.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9294 1.6456 0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3694 0.2524 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5679 -1.9499 0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1067 -0.8598 -0.4192 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2450 1.5669 -0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2783 -1.2188 0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8282 0.3251 -0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2479 0.9679 0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6894 -2.1557 -0.7336 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0474 2.8202 -0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3111 2.4507 -0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2344 -3.4038 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2065 1.1986 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4228 0.3000 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9220 0.5539 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3399 0.4970 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7139 -0.7258 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7362 0.6091 -0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5160 -1.8754 0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5069 -0.5439 -0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9067 -1.7711 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4192 0.8237 -0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5491 -0.0616 2.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8027 0.1817 2.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8929 1.5480 2.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5496 -3.0073 0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0052 3.1574 -1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6871 3.6308 0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0949 2.6600 -0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4649 2.7244 0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6487 2.6607 -1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9492 2.9568 0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6376 2.9808 -0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0988 -0.5675 0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4223 -0.6364 -1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3894 -3.8625 -0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9804 -3.1706 1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0646 -4.1170 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3106 1.9673 0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2205 1.6596 -1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5133 2.0300 -0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1498 1.5894 -0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0575 -2.8391 0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5169 -2.6612 0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5070 0.7042 -0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1070 1.2017 -1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2052 1.5320 0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
1 34 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 17 2 0 0 0 0
4 19 1 0 0 0 0
4 48 1 0 0 0 0
5 25 1 0 0 0 0
5 53 1 0 0 0 0
6 24 2 0 0 0 0
7 27 2 0 0 0 0
8 32 2 0 0 0 0
9 38 1 0 0 0 0
9 40 1 0 0 0 0
10 26 1 0 0 0 0
10 31 1 0 0 0 0
10 52 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 59 1 0 0 0 0
12 33 2 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
14 19 2 0 0 0 0
15 21 2 0 0 0 0
16 22 2 0 0 0 0
17 20 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
20 26 2 0 0 0 0
21 24 1 0 0 0 0
21 44 1 0 0 0 0
22 25 1 0 0 0 0
22 27 1 0 0 0 0
23 25 2 0 0 0 0
23 28 1 0 0 0 0
26 29 1 0 0 0 0
27 30 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 32 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 37 1 0 0 0 0
36 38 2 0 0 0 0
36 60 1 0 0 0 0
37 39 2 0 0 0 0
37 61 1 0 0 0 0
38 39 1 0 0 0 0
39 62 1 0 0 0 0
40 63 1 0 0 0 0
40 64 1 0 0 0 0
40 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
4.2 InChl
InChI=1S/C28H25N3O8S/c1-11-23(35)21(13(3)32)25-22(24(11)36)28(4)18(39-25)9-16(33)20(26(28)37)12(2)29-10-19(34)31-27-30-15-7-6-14(38-5)8-17(15)40-27/h6-9,29,35-36H,10H2,1-5H3,(H,30,31,34)/b20-12+/t28-/m0/s1
4.3 InChlKey
VJRRBJFGQZYRSC-XGOYUMGASA-N
4.4 Canonical SMILES
CC1=C(C(=C2C(=C1O)[C@@]3(C(=CC(=O)/C(=C(/C)\NCC(=O)NC4=NC5=C(S4)C=C(C=C5)OC)/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
