3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 91 0 1 0 0 0 0 0999 V2000
-4.3537 -1.3071 1.8194 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.1768 5.8421 1.1670 S 0 0 0 0 0 0 0 0 0 0 0 0
1.1669 -2.8668 1.7714 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4904 0.6414 2.3937 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6512 -1.5131 -1.2176 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4530 3.1189 0.8375 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6177 3.1510 2.4570 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5401 -1.5110 1.5889 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1907 -3.3226 -0.4678 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4261 -2.7725 -0.3987 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8679 1.4978 0.3268 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4283 0.4070 0.1396 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0895 3.4091 0.3290 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8553 3.0525 0.2694 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2813 -2.5776 0.6163 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0819 -3.7860 1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0453 -3.2032 2.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2691 -2.0375 2.7330 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8219 -2.9326 0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1829 -3.5530 0.0033 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1167 -3.4320 1.5219 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2653 -0.1540 1.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7367 0.3364 0.1256 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0812 -2.4919 -0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2029 -4.7801 2.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5002 -1.8789 -0.8126 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8774 0.6097 -0.8499 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7558 -2.6568 -1.1888 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8608 -1.6862 -1.6472 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4145 0.6419 -2.2732 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7272 -0.8669 0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4227 -3.7004 -2.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2891 2.7840 0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1784 -2.3705 -1.9823 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4046 -0.5304 -3.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9959 1.8436 -2.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1950 3.7422 0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6896 1.0961 1.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2103 0.3203 2.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9730 -0.5007 -4.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5641 1.8731 -4.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3678 4.4243 0.1631 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5528 0.7010 -4.9201 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4032 2.5194 1.4263 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9031 4.4298 0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3328 5.0350 1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6082 4.9550 -1.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6110 -2.2632 -0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6134 -4.2905 0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4374 -4.5335 1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3509 -3.9298 2.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9457 -2.8379 1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9171 -1.2832 3.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5347 -2.3738 3.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5345 -4.5380 -0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8774 -2.7574 1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0667 -0.4267 -0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1727 -5.2548 2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5884 -5.4569 1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0644 -4.6558 3.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1430 -1.3352 -1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4245 1.5297 -0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6433 -0.1726 -0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1287 -3.2115 -0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6741 -3.5808 0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8713 1.3371 0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0743 -0.9490 -0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5229 -1.1224 -2.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0665 -3.2240 -3.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2993 -4.3049 -2.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6547 -4.4038 -1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0947 -2.9921 -2.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5196 -2.9965 -1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9505 -1.6191 -2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7308 -1.4735 -2.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0050 2.7657 -2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4949 0.6174 3.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9644 -1.4132 -4.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2381 2.8090 -4.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9242 5.0372 0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2170 0.7242 -5.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2219 5.5312 1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6863 2.4351 -0.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0728 4.3607 -1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2738 5.9935 -1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6742 4.9179 -1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
1 39 1 0 0 0 0
2 45 1 0 0 0 0
2 46 1 0 0 0 0
3 19 1 0 0 0 0
3 21 1 0 0 0 0
4 22 2 0 0 0 0
5 24 2 0 0 0 0
6 33 2 0 0 0 0
7 44 2 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
8 22 1 0 0 0 0
9 19 2 0 0 0 0
9 20 1 0 0 0 0
10 24 1 0 0 0 0
10 26 1 0 0 0 0
10 65 1 0 0 0 0
11 23 1 0 0 0 0
11 33 1 0 0 0 0
11 66 1 0 0 0 0
12 31 2 0 0 0 0
12 38 1 0 0 0 0
13 37 1 0 0 0 0
13 45 2 0 0 0 0
14 42 1 0 0 0 0
14 44 1 0 0 0 0
14 83 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 48 1 0 0 0 0
16 17 1 0 0 0 0
16 49 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
20 21 1 0 0 0 0
20 24 1 0 0 0 0
20 55 1 0 0 0 0
21 25 1 0 0 0 0
21 56 1 0 0 0 0
22 23 1 0 0 0 0
23 27 1 0 0 0 0
23 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 28 1 0 0 0 0
26 31 1 0 0 0 0
26 61 1 0 0 0 0
27 30 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 29 1 0 0 0 0
28 32 1 0 0 0 0
28 64 1 0 0 0 0
29 34 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 35 2 0 0 0 0
30 36 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
33 37 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
35 40 1 0 0 0 0
35 75 1 0 0 0 0
36 41 2 0 0 0 0
36 76 1 0 0 0 0
37 46 2 0 0 0 0
38 39 2 0 0 0 0
38 44 1 0 0 0 0
39 77 1 0 0 0 0
40 43 2 0 0 0 0
40 78 1 0 0 0 0
41 43 1 0 0 0 0
41 79 1 0 0 0 0
42 45 1 0 0 0 0
42 47 1 0 0 0 0
42 80 1 0 0 0 0
43 81 1 0 0 0 0
46 82 1 0 0 0 0
47 84 1 0 0 0 0
47 85 1 0 0 0 0
47 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,8S,15R,22S,25S,26R)-8-benzyl-22-butan-2-yl-15,26-dimethyl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),11,14(30),18,21(29)-pentaene-7,10,17,24-tetrone
4.2 InChl
InChI=1S/C33H39N7O5S2/c1-5-17(2)25-32-37-22(16-47-32)27(41)34-18(3)31-36-23(15-46-31)28(42)35-21(14-20-10-7-6-8-11-20)33(44)40-13-9-12-24(40)30-39-26(19(4)45-30)29(43)38-25/h6-8,10-11,15-19,21,24-26H,5,9,12-14H2,1-4H3,(H,34,41)(H,35,42)(H,38,43)/t17?,18-,19-,21+,24+,25+,26+/m1/s1
4.3 InChlKey
QMJCCXDXQJABCW-CZXLIBETSA-N
4.4 Canonical SMILES
CCC(C)[C@H]1C2=NC(=CS2)C(=O)N[C@@H](C3=NC(=CS3)C(=O)N[C@H](C(=O)N4CCC[C@H]4C5=N[C@@H]([C@H](O5)C)C(=O)N1)CC6=CC=CC=C6)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
