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
4.4209 1.0547 1.7939 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.2103 -5.8285 1.2589 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.9575 2.9236 1.7100 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5742 -0.3817 2.3893 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7370 1.5097 -1.2670 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6777 -2.9016 0.8981 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3826 -3.3321 2.4954 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4116 1.7529 1.5552 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9666 3.4458 -0.5136 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 2.6269 -0.4382 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0014 -1.3920 0.3390 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3690 -0.6125 0.1409 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1614 -3.4104 0.3766 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6225 -3.2150 0.3085 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0909 2.7663 0.5507 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8688 4.0031 0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9369 3.8600 2.5151 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0256 2.3583 2.7312 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6144 3.0572 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4204 3.5773 -0.0429 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3416 3.4584 1.4748 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2737 0.3739 1.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7956 -0.1829 0.1171 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2385 2.4517 -0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4519 4.8048 2.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6026 1.6500 -0.8437 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9642 -0.4016 -0.8384 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9108 2.3275 -1.2344 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9673 1.3249 -1.7335 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5033 -0.5155 -2.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7587 0.6389 0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6483 3.3821 -2.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4976 -2.6422 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2850 1.9765 -2.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4057 0.6272 -3.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1743 -1.7632 -2.7969 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4612 -3.6615 0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5877 -1.3028 1.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1656 -0.5515 2.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9792 0.5223 -4.3846 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7477 -1.8680 -4.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0541 -4.5569 0.2212 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6501 -0.7253 -4.9146 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2069 -2.7022 1.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5932 -4.4725 0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6710 -4.9353 1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2564 -5.1184 -1.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3973 2.4398 -0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4116 4.9493 0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8856 3.9658 0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0183 4.2512 2.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7811 4.3982 2.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5153 2.0287 3.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0677 2.0222 2.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8444 4.5340 -0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0828 2.7664 1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0805 0.5235 -0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3197 5.5003 1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4343 5.2565 2.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2994 4.6839 3.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2042 1.1223 -1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6666 0.4404 -0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5745 -1.2722 -0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3270 2.8619 -0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9076 3.4143 0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9977 -1.2965 0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1838 0.5916 -0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5783 0.7605 -2.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2936 2.9209 -3.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5499 3.9581 -2.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9013 4.1175 -1.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1924 2.5569 -3.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6573 2.6315 -1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0408 1.2049 -2.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6604 1.6056 -2.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2518 -2.6635 -2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4337 -0.8546 3.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9035 1.4119 -5.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4928 -2.8396 -4.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5767 -5.1928 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3182 -0.8071 -5.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5854 -5.3727 1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4903 -2.5993 -0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7540 -4.5026 -1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3216 -5.1476 -1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8606 -6.1363 -1.2653 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
(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-IMEYKCIGSA-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)N4CCCC4C5=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
