3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
92 99 0 1 0 0 0 0 0999 V2000
5.7939 2.1691 0.0272 S 0 0 0 0 0 0 0 0 0 0 0 0
0.4226 -1.4444 -1.9249 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3949 -3.1207 1.2960 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6016 4.3885 0.1950 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2437 3.4809 -0.4007 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3041 0.9838 -0.6384 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7771 -2.7344 -0.5665 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8341 0.3112 0.6398 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7874 -5.3389 -1.1266 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0768 2.1032 -0.0323 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0725 2.0054 1.7259 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4336 -2.0218 0.1827 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8059 -2.4489 -0.2841 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9610 -3.3704 0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3009 -0.9298 1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6246 -2.0394 -0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0732 -1.8564 0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0427 -3.6330 0.5464 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9194 -2.8617 -1.4521 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2448 -0.4776 0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1762 0.5138 0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5122 -3.3170 0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0958 -2.8014 -0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8727 -5.0706 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8054 -4.2488 -2.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2779 1.8069 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0881 1.4273 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1623 -2.7191 0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9825 2.3855 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5382 2.5075 -0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4752 -0.0221 1.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3720 -2.2534 1.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8335 3.7747 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4838 2.8267 -2.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2907 1.6847 0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5058 -6.6281 -1.7481 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5284 -0.9028 1.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4923 3.6427 -0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1086 4.4664 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7603 3.5226 -2.5755 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0553 4.7734 -1.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7555 2.9376 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8781 3.9049 -0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1787 3.2311 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6050 -2.5745 1.8200 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5763 0.7640 2.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8501 3.2030 2.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8958 -2.7320 -1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7390 -4.2898 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2451 -3.5262 1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7409 -0.7823 1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8596 -1.1349 2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4072 -3.4567 1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9481 -2.0645 -2.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0612 -4.1780 1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5720 -2.5159 1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4217 -1.7624 -0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9638 -3.3799 -0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8545 -5.2612 -0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0884 -5.7798 0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6575 -4.3907 -2.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8897 -4.2768 -2.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0576 -3.7813 0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4000 1.8454 -0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6175 1.0127 1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0128 4.4957 0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9441 3.5138 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3475 1.9006 -2.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6312 3.4671 -2.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9509 0.9287 0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5092 -6.6588 -2.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2454 -6.8498 -2.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5732 -7.4346 -1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4321 -0.4691 1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1440 4.4193 -0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9728 3.8241 -0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2578 5.3950 0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6650 3.7912 -3.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6051 2.8270 -2.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0082 5.2091 -2.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2797 5.5256 -1.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2409 4.8774 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3104 -3.4038 1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0598 -1.8622 1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4530 -2.1421 2.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6896 1.1615 -0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4949 0.8136 2.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8162 -0.1108 1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0701 0.6306 3.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3354 4.0801 2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2966 3.0440 3.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7812 3.3966 2.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 16 2 0 0 0 0
3 32 1 0 0 0 0
3 45 1 0 0 0 0
4 44 2 0 0 0 0
7 16 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 15 1 0 0 0 0
8 21 1 0 0 0 0
8 27 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 36 1 0 0 0 0
10 44 1 0 0 0 0
10 86 1 0 0 0 0
11 46 1 0 0 0 0
11 47 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 48 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
17 20 2 0 0 0 0
17 28 1 0 0 0 0
18 22 1 0 0 0 0
18 24 1 0 0 0 0
18 53 1 0 0 0 0
19 23 1 0 0 0 0
19 25 1 0 0 0 0
19 54 1 0 0 0 0
20 21 1 0 0 0 0
20 31 1 0 0 0 0
21 26 2 0 0 0 0
22 23 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 29 1 0 0 0 0
26 30 1 0 0 0 0
27 29 2 0 0 0 0
27 35 1 0 0 0 0
28 32 2 0 0 0 0
28 63 1 0 0 0 0
29 38 1 0 0 0 0
30 33 1 0 0 0 0
30 34 1 0 0 0 0
30 64 1 0 0 0 0
31 37 2 0 0 0 0
31 65 1 0 0 0 0
32 37 1 0 0 0 0
33 39 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
34 40 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
35 42 2 0 0 0 0
35 70 1 0 0 0 0
36 71 1 0 0 0 0
36 72 1 0 0 0 0
36 73 1 0 0 0 0
37 74 1 0 0 0 0
38 43 2 0 0 0 0
38 75 1 0 0 0 0
39 41 1 0 0 0 0
39 76 1 0 0 0 0
39 77 1 0 0 0 0
40 41 1 0 0 0 0
40 78 1 0 0 0 0
40 79 1 0 0 0 0
41 80 1 0 0 0 0
41 81 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
43 82 1 0 0 0 0
45 83 1 0 0 0 0
45 84 1 0 0 0 0
45 85 1 0 0 0 0
46 87 1 0 0 0 0
46 88 1 0 0 0 0
46 89 1 0 0 0 0
47 90 1 0 0 0 0
47 91 1 0 0 0 0
47 92 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S,10R)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
4.2 InChl
InChI=1S/C36H45N5O5S/c1-38(2)47(44,45)37-34(42)23-10-14-28-31(16-23)40-21-36(35(43)41-24-11-12-25(41)20-39(3)19-24)18-30(36)29-17-26(46-4)13-15-27(29)33(40)32(28)22-8-6-5-7-9-22/h10,13-17,22,24-25,30H,5-9,11-12,18-21H2,1-4H3,(H,37,42)/t24?,25?,30-,36-/m0/s1
4.3 InChlKey
ZTTKEBYSXUCBSE-VSBZUFFNSA-N
4.4 Canonical SMILES
CN1CC2CCC(C1)N2C(=O)C34CC3C5=C(C=CC(=C5)OC)C6=C(C7=C(N6C4)C=C(C=C7)C(=O)NS(=O)(=O)N(C)C)C8CCCCC8
4.5 lsomeric SMILES
CN1CC2CCC(C1)N2C(=O)[C@]34C[C@H]3C5=C(C=CC(=C5)OC)C6=C(C7=C(N6C4)C=C(C=C7)C(=O)NS(=O)(=O)N(C)C)C8CCCCC8
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
