3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
98100 0 1 0 0 0 0 0999 V2000
4.3669 0.5653 -1.5853 S 0 0 0 0 0 0 0 0 0 0 0 0
0.4777 -1.6256 0.6179 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1024 1.8448 -0.9545 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7352 0.4875 -2.9864 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4310 -2.8403 0.5679 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8928 0.9244 2.4885 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8874 4.0238 2.3121 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7832 -2.2645 -0.6486 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1983 3.5925 -1.6098 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0568 0.6480 -0.6406 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5890 0.6717 0.2228 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9981 -0.1856 0.0160 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4344 2.7938 0.4754 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8257 -2.7460 0.3482 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9518 -0.4715 -1.3335 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5120 -0.4631 0.1297 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7307 0.0659 -2.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1213 1.0731 -1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6363 -0.2491 -0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8229 -1.7796 0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3394 1.2916 1.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9662 0.4748 -0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3368 -2.7911 0.8931 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5827 -3.5168 -0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6448 -2.2829 1.5461 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3817 2.3847 1.5016 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2652 0.5420 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1750 -1.5715 -0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2901 -2.5966 -1.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7327 -4.0267 -1.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3473 -1.5363 2.8558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6181 -3.3996 1.8406 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1066 3.1477 2.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1049 1.9843 0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2009 -2.2917 0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1750 3.7439 1.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8351 -3.6099 1.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2873 4.5047 0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4469 -2.7935 0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1722 3.5535 -0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0417 2.5925 0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2932 1.2332 -0.2346 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6740 -2.0353 -0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2386 1.3037 -1.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3002 -0.8662 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5393 0.9537 -1.4175 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2434 0.4226 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3879 1.1194 -2.6472 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2268 -1.4648 -1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3091 -0.3272 0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0196 -0.7483 -2.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9523 0.5169 -3.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4576 2.0949 -1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0292 1.0360 -1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6591 -1.2603 -1.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3321 -0.2900 0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7918 1.4965 -0.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2590 0.5463 -1.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1913 -3.4449 1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2185 -4.3908 -0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1126 -1.5203 0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0116 0.1045 0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6772 0.5172 -1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4600 -1.6369 -1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2561 -2.1488 -0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6129 -1.6321 -1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1107 -3.1324 -1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6185 -2.3437 -2.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2904 -4.6377 -0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4938 -4.7083 -1.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3533 -3.2546 -1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7331 -0.6487 2.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8140 -2.1751 3.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2737 -1.1980 3.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2940 -4.1040 2.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4799 3.1835 3.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6010 2.6037 -0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5647 2.0582 1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0942 2.4305 0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1465 -3.3699 0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0153 -2.1397 1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2267 -1.9880 0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4248 -4.4446 1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8975 5.0164 1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8915 5.2638 -0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5272 2.4059 1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9832 3.1021 0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2832 -3.2303 1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7011 0.5638 0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4570 -2.7322 -0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0972 -1.7491 -1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8117 1.6950 -2.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8963 -1.1012 0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4581 0.6619 0.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8014 1.1551 0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8230 1.5466 -3.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2323 1.7877 -2.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7820 0.1521 -2.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 15 1 0 0 0 0
1 19 1 0 0 0 0
2 20 1 0 0 0 0
2 23 1 0 0 0 0
5 20 2 0 0 0 0
6 21 2 0 0 0 0
7 33 1 0 0 0 0
7 36 1 0 0 0 0
8 39 2 0 0 0 0
9 40 2 0 0 0 0
10 42 1 0 0 0 0
10 94 1 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
11 21 1 0 0 0 0
12 22 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 26 1 0 0 0 0
13 36 2 0 0 0 0
14 39 1 0 0 0 0
14 43 1 0 0 0 0
14 88 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 49 1 0 0 0 0
16 20 1 0 0 0 0
16 50 1 0 0 0 0
17 18 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 22 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
21 26 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 59 1 0 0 0 0
24 29 1 0 0 0 0
24 30 1 0 0 0 0
24 60 1 0 0 0 0
25 31 1 0 0 0 0
25 32 1 0 0 0 0
25 61 1 0 0 0 0
26 33 2 0 0 0 0
27 34 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 35 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
32 37 2 0 0 0 0
32 75 1 0 0 0 0
33 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
35 80 1 0 0 0 0
35 81 1 0 0 0 0
35 82 1 0 0 0 0
36 38 1 0 0 0 0
37 39 1 0 0 0 0
37 83 1 0 0 0 0
38 40 1 0 0 0 0
38 84 1 0 0 0 0
38 85 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 86 1 0 0 0 0
41 87 1 0 0 0 0
42 44 1 0 0 0 0
42 89 1 0 0 0 0
43 45 1 0 0 0 0
43 90 1 0 0 0 0
43 91 1 0 0 0 0
44 46 2 0 0 0 0
44 92 1 0 0 0 0
45 47 2 0 0 0 0
45 93 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
47 95 1 0 0 0 0
48 96 1 0 0 0 0
48 97 1 0 0 0 0
48 98 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R,7S,10R,11R,12E,17E,19E,21S)-6-[2-(diethylamino)ethylsulfonyl]-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14,23-tetrone
4.2 InChl
InChI=1S/C34H50N4O9S/c1-7-37(8-2)16-17-48(44,45)28-13-15-38-31(28)34(43)47-32(22(3)4)24(6)11-12-29(41)35-14-9-10-23(5)18-25(39)19-26(40)20-30-36-27(21-46-30)33(38)42/h9-12,18,21-22,24-25,28,31-32,39H,7-8,13-17,19-20H2,1-6H3,(H,35,41)/b10-9+,12-11+,23-18+/t24-,25-,28-,31-,32-/m1/s1
4.3 InChlKey
SUYRLXYYZQTJHF-VMBLUXKRSA-N
4.4 Canonical SMILES
CCN(CC)CCS(=O)(=O)C1CCN2C1C(=O)OC(C(C=CC(=O)NCC=CC(=CC(CC(=O)CC3=NC(=CO3)C2=O)O)C)C)C(C)C
4.5 lsomeric SMILES
CCN(CC)CCS(=O)(=O)[C@@H]1CCN2[C@H]1C(=O)O[C@@H]([C@@H](/C=C/C(=O)NC/C=C/C(=C/[C@H](CC(=O)CC3=NC(=CO3)C2=O)O)/C)C)C(C)C
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
