3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 76 0 1 0 0 0 0 0999 V2000
-2.6877 1.6288 1.4512 S 0 0 0 0 0 0 0 0 0 0 0 0
5.5671 -1.1940 -0.0271 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7008 -1.4759 -0.1105 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7393 0.3128 -1.2648 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2188 -0.9003 2.1020 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2687 2.0087 2.7248 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4177 1.8573 0.2190 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2112 0.0003 1.5104 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5923 -0.9160 -2.8202 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1887 -0.1986 -1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8946 0.2741 -1.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0812 1.1734 -3.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1874 2.1883 -2.7964 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5082 1.4805 -2.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3765 0.3380 -1.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1368 -1.2729 -0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3324 -1.7390 0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6529 -0.1585 -0.9447 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9491 -1.8581 0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4684 -0.5928 0.3716 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2489 -1.7964 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3763 -2.7556 1.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9747 -2.8778 1.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4058 -1.4182 -1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1875 -3.3273 1.7611 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1137 -0.9843 0.9265 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7234 -1.1729 -0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4589 -0.8562 -1.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3379 -1.2586 -2.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2105 -4.4126 2.7827 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3800 -1.1843 0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1347 2.4580 1.2916 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8237 -0.5492 -1.7117 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7449 -0.8793 0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4537 -0.5669 -0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6276 2.7062 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4547 2.8442 2.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5977 3.3607 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7705 3.4989 2.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2967 3.7571 1.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6061 4.4582 0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3035 -0.5774 -2.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3131 0.8136 -1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1394 1.6855 -3.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3291 0.5593 -3.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9314 2.8404 -1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3022 2.8324 -3.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9266 1.0883 -3.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2147 2.2282 -2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3097 0.1360 -0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5822 -2.4462 -0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6043 -2.4210 0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3319 -3.0883 1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0508 -3.3439 1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2150 -0.5160 2.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5224 -1.3525 -3.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8462 -0.7329 -3.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4180 -5.1450 2.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1606 -4.9573 2.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0705 -3.9902 3.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8453 -1.4282 1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3762 -0.3059 -2.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2565 -0.8870 1.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5132 -0.3331 -0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1579 2.4181 -0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8447 2.6443 3.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9825 3.5751 -1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3071 3.7994 3.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4163 3.7265 0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6195 5.0982 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8028 5.1034 1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 7 2 0 0 0 0
1 8 1 0 0 0 0
1 32 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 19 1 0 0 0 0
3 26 1 0 0 0 0
4 18 2 0 0 0 0
5 26 2 0 0 0 0
8 20 1 0 0 0 0
8 55 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
9 57 1 0 0 0 0
10 11 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 13 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 14 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 15 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 18 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
17 22 1 0 0 0 0
19 23 2 0 0 0 0
20 21 1 0 0 0 0
20 26 1 0 0 0 0
20 50 1 0 0 0 0
21 24 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 25 2 0 0 0 0
22 53 1 0 0 0 0
23 25 1 0 0 0 0
23 54 1 0 0 0 0
24 27 1 0 0 0 0
24 29 2 0 0 0 0
25 30 1 0 0 0 0
27 28 1 0 0 0 0
27 31 2 0 0 0 0
28 33 2 0 0 0 0
29 56 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
31 34 1 0 0 0 0
31 61 1 0 0 0 0
32 36 2 0 0 0 0
32 37 1 0 0 0 0
33 35 1 0 0 0 0
33 62 1 0 0 0 0
34 35 2 0 0 0 0
34 63 1 0 0 0 0
35 64 1 0 0 0 0
36 38 1 0 0 0 0
36 65 1 0 0 0 0
37 39 2 0 0 0 0
37 66 1 0 0 0 0
38 40 2 0 0 0 0
38 67 1 0 0 0 0
39 40 1 0 0 0 0
39 68 1 0 0 0 0
40 41 1 0 0 0 0
41 69 1 0 0 0 0
41 70 1 0 0 0 0
41 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) (2R)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
4.2 InChl
InChI=1S/C32H30N2O6S/c1-19-11-13-22(14-12-19)41(37,38)34-27(17-21-18-33-26-10-6-5-7-23(21)26)32(36)40-29-16-20(2)15-28-30(29)24-8-3-4-9-25(24)31(35)39-28/h5-7,10-16,18,27,33-34H,3-4,8-9,17H2,1-2H3/t27-/m1/s1
4.3 InChlKey
MUXKGRBBGMJPCA-HHHXNRCGSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)N[C@H](CC2=CNC3=CC=CC=C32)C(=O)OC4=CC(=CC5=C4C6=C(CCCC6)C(=O)O5)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
