3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 88 0 1 0 0 0 0 0999 V2000
0.4767 -4.1144 -0.7232 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.5400 -4.4199 -0.4838 S 0 0 0 0 0 0 0 0 0 0 0 0
3.5646 -2.2376 -0.0871 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1649 2.1973 -0.3141 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9555 -1.1787 1.2220 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0682 -1.5805 0.9889 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2741 2.7229 0.3501 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3998 -0.9361 3.0094 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2411 -1.4311 -1.1345 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3433 -0.4917 -1.8191 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2559 -2.4859 -0.7189 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5139 -1.4281 -0.8269 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2202 2.7936 0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2093 0.0514 -0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7908 -0.0718 -0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7440 4.0805 1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3019 3.2755 -0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9229 -1.8182 -0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8370 0.9153 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7458 5.1018 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7750 4.6048 -1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4968 -1.3977 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5659 0.5341 0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2483 -1.8058 0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2769 -0.8015 0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5006 1.5368 0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8598 1.0390 0.9098 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9631 -0.9815 -1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1619 -3.3079 -0.6522 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0036 -0.2705 1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9509 -3.2618 0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9380 2.0840 0.9413 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3256 -0.9035 1.5779 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6026 -2.3342 1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3752 2.4755 -0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6306 -2.5824 -0.4541 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4340 3.5942 -0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2833 -2.8784 -1.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8182 3.9281 -1.9261 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6871 3.2220 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5307 -1.4377 -1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3575 -1.6527 -1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6168 2.1229 1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3438 0.6061 -1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8131 0.4717 0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4564 4.3948 1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7545 3.9939 1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2339 3.4520 0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5166 2.6142 -1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9834 6.1059 0.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7561 5.1493 -0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2952 4.4627 -2.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5885 5.3246 -1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8973 0.0799 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8588 -1.0819 -2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9781 -1.2924 -0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1812 -3.5901 -0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0202 -3.5748 -1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4952 -3.9271 -0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8493 -3.7567 1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1916 -3.3961 1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5700 2.9710 1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7909 1.7415 1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1590 -0.2788 1.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9760 -1.8198 1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9166 -3.0306 1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5830 -2.6203 1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7753 1.5910 -0.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5106 2.8074 -1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1787 -3.5129 -0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9984 4.4951 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4364 -3.0198 -2.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6014 -2.0335 -1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2921 -1.2374 3.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9375 4.2290 -2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2736 3.0661 -2.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5348 4.7556 -1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4790 3.1575 1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4664 3.9817 0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0966 2.2615 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3517 -0.5966 -1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9528 0.3443 -2.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9012 -3.2457 -0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2646 -2.4925 -0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 31 1 0 0 0 0
2 38 1 0 0 0 0
3 12 1 0 0 0 0
3 22 1 0 0 0 0
4 13 1 0 0 0 0
4 19 1 0 0 0 0
5 25 1 0 0 0 0
5 30 1 0 0 0 0
6 18 1 0 0 0 0
6 65 1 0 0 0 0
7 26 2 0 0 0 0
8 33 1 0 0 0 0
8 74 1 0 0 0 0
9 36 1 0 0 0 0
9 41 2 0 0 0 0
10 41 1 0 0 0 0
10 81 1 0 0 0 0
10 82 1 0 0 0 0
11 41 1 0 0 0 0
11 83 1 0 0 0 0
11 84 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
12 42 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 43 1 0 0 0 0
14 15 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 19 1 0 0 0 0
15 22 2 0 0 0 0
16 20 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 21 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
19 23 2 0 0 0 0
20 21 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
24 25 2 0 0 0 0
24 31 1 0 0 0 0
26 27 1 0 0 0 0
27 30 2 0 0 0 0
27 32 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 33 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
32 35 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
33 34 1 0 0 0 0
33 64 1 0 0 0 0
34 36 1 0 0 0 0
34 66 1 0 0 0 0
34 67 1 0 0 0 0
35 37 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
36 38 1 0 0 0 0
36 70 1 0 0 0 0
37 39 1 0 0 0 0
37 40 1 0 0 0 0
37 71 1 0 0 0 0
38 72 1 0 0 0 0
38 73 1 0 0 0 0
39 75 1 0 0 0 0
39 76 1 0 0 0 0
39 77 1 0 0 0 0
40 78 1 0 0 0 0
40 79 1 0 0 0 0
40 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(4S,12R,14R)-7-cyclopentyloxy-12-hydroxy-4-(2-hydroxypropan-2-yl)-10-(3-methylbutyl)-9-oxo-3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraen-14-yl]guanidine
4.2 InChl
InChI=1S/C30H43N3O6S2/c1-15(2)9-10-18-24(35)23-27(37-17-7-5-6-8-17)19-12-22(30(3,4)36)38-25(19)20-14-41-40-13-16(33-29(31)32)11-21(34)26(18)39-28(20)23/h15-17,21-22,34,36H,5-14H2,1-4H3,(H4,31,32,33)/t16-,21-,22+/m1/s1
4.3 InChlKey
VPKKPSYKJAXYGA-HVETUWLQSA-N
4.4 Canonical SMILES
CC(C)CCC1=C2[C@@H](C[C@H](CSSCC3=C(O2)C(=C(C4=C3O[C@@H](C4)C(C)(C)O)OC5CCCC5)C1=O)N=C(N)N)O
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
