3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
87 94 0 1 0 0 0 0 0999 V2000
2.4219 -2.5111 -1.3121 S 0 0 0 0 0 0 0 0 0 0 0 0
2.0029 -4.5310 -1.3041 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.2733 3.3101 0.5261 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1084 -0.1277 2.0148 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6110 2.2244 1.6916 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6237 -0.3262 0.6284 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7944 2.1803 0.5326 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6504 5.6173 0.0480 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1937 0.3579 1.6168 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0697 -0.2325 -2.8851 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8755 -1.5739 2.9326 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1713 -4.2671 0.7675 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5807 -3.8259 -0.9738 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3436 -0.6885 -0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2614 0.4829 -0.4102 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7119 0.8419 1.0473 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1952 2.2174 1.5448 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7155 3.2814 0.5470 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6527 -0.3330 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9370 -0.9065 -1.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1644 0.9144 1.0797 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5548 1.7362 -1.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7477 -1.2258 -0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2151 -1.7103 -1.6862 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6638 -2.0197 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6150 2.0688 0.2264 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2570 2.9819 -0.8293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1641 4.6834 0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5310 -2.4727 -0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0668 -2.7785 1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7864 -3.5688 -0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3020 -3.8760 1.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6168 2.0595 -0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6615 1.1086 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9507 -0.9023 0.5406 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0483 -0.6509 -0.5310 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8910 0.2144 0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4382 2.9230 -1.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4607 0.9989 -1.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5465 0.0041 -1.7976 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2300 -2.2726 0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5880 -0.9123 1.9453 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4472 -4.6300 -0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 2.8082 -2.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2505 1.8421 -2.8046 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2128 0.2064 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5214 0.3779 1.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7557 -0.3100 2.2238 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6765 1.2117 1.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4064 0.0932 -0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7752 2.4086 2.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9292 0.7082 0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6014 -0.4316 1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2665 -1.4115 -2.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2377 0.0379 -2.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8224 1.0273 2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8909 1.6180 -2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9680 -2.0774 0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6790 -0.6618 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9403 -1.5594 -2.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9943 -2.7829 -1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7576 1.8421 -0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3987 3.7935 -1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2540 4.7845 1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7585 4.9350 1.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7613 0.1395 2.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8549 3.0234 2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4378 -0.2660 -0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1791 -1.9275 -1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9318 -2.5240 1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9355 6.5000 0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5793 -4.4787 2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4723 -1.6204 -0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4979 -3.5954 -1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6646 3.6862 -1.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9608 -3.0803 0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4402 -2.4123 1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6487 -4.3056 0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1376 -5.6796 -0.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1037 3.4692 -3.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8697 1.7718 -3.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8322 0.6769 -0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1614 -0.3340 3.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3731 -1.5065 3.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4001 0.6001 2.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3303 2.0158 2.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2059 1.6767 0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 41 1 0 0 0 0
2 43 1 0 0 0 0
3 18 1 0 0 0 0
3 26 1 0 0 0 0
4 16 1 0 0 0 0
4 66 1 0 0 0 0
5 17 1 0 0 0 0
5 67 1 0 0 0 0
6 21 1 0 0 0 0
6 68 1 0 0 0 0
7 26 1 0 0 0 0
7 33 1 0 0 0 0
8 28 1 0 0 0 0
8 71 1 0 0 0 0
9 37 2 0 0 0 0
10 40 2 0 0 0 0
11 42 1 0 0 0 0
11 84 1 0 0 0 0
12 31 2 0 0 0 0
12 32 1 0 0 0 0
13 31 1 0 0 0 0
13 43 1 0 0 0 0
13 74 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
14 25 1 0 0 0 0
15 16 1 0 0 0 0
15 22 1 0 0 0 0
15 50 1 0 0 0 0
16 17 1 0 0 0 0
16 21 1 0 0 0 0
17 18 1 0 0 0 0
17 51 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
19 23 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 24 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 26 1 0 0 0 0
21 56 1 0 0 0 0
22 27 2 0 0 0 0
22 57 1 0 0 0 0
23 24 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 29 2 0 0 0 0
25 30 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 31 1 0 0 0 0
29 69 1 0 0 0 0
30 32 2 0 0 0 0
30 70 1 0 0 0 0
32 72 1 0 0 0 0
33 34 1 0 0 0 0
33 38 2 0 0 0 0
34 37 1 0 0 0 0
34 39 2 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
35 41 1 0 0 0 0
35 42 1 0 0 0 0
36 40 1 0 0 0 0
36 46 1 0 0 0 0
36 73 1 0 0 0 0
38 44 1 0 0 0 0
38 75 1 0 0 0 0
39 40 1 0 0 0 0
39 45 1 0 0 0 0
41 76 1 0 0 0 0
41 77 1 0 0 0 0
42 48 2 0 0 0 0
43 78 1 0 0 0 0
43 79 1 0 0 0 0
44 45 2 0 0 0 0
44 80 1 0 0 0 0
45 81 1 0 0 0 0
46 47 2 0 0 0 0
46 82 1 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
48 83 1 0 0 0 0
49 85 1 0 0 0 0
49 86 1 0 0 0 0
49 87 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,13R,16R,17S,18S,19R,20R,28S)-17,18,19,32-tetrahydroxy-16-(hydroxymethyl)-30-methylspiro[21,35-dioxa-3,4-dithia-6,8-diazaheptacyclo[20.10.2.17,11.116,20.01,28.013,18.026,34]hexatriaconta-7,9,11(36),14,22,24,26(34),29,31-nonaene-12,1'-cyclopentane]-27,33-dione
4.2 InChl
InChI=1S/C36H38N2O9S2/c1-19-13-22-28(41)21-5-4-6-23-27(21)29(42)35(22,25(40)14-19)17-48-49-18-38-26-15-20(8-12-37-26)33(9-2-3-10-33)24-7-11-34(16-39)32(44)36(24,45)30(43)31(46-23)47-34/h4-8,11-15,22,24,30-32,39-40,43-45H,2-3,9-10,16-18H2,1H3,(H,37,38)/t22-,24-,30+,31-,32-,34-,35+,36-/m1/s1
4.3 InChlKey
ZJDHMGZEJWOLML-DOVXROIJSA-N
4.4 Canonical SMILES
CC1=C[C@@H]2C(=O)C3=C4C(=CC=C3)O[C@H]5[C@@H]([C@@]6([C@H](C=C[C@@]([C@H]6O)(O5)CO)C7(CCCC7)C8=CC(=NC=C8)NCSSC[C@@]2(C4=O)C(=C1)O)O)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
