3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 85 0 1 0 0 0 0 0999 V2000
1.0142 -0.1449 3.4652 S 0 0 0 0 0 0 0 0 0 0 0 0
3.6995 -1.0025 2.3450 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7469 -1.3707 1.0213 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1193 -1.5710 -0.6574 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1450 3.2678 0.0589 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3346 0.8860 0.1704 N 0 0 2 0 0 0 0 0 0 0 0 0
3.1460 -0.7954 -0.0119 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.7540 0.8079 1.6904 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3640 -0.6558 1.7382 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4174 0.2216 0.8679 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3438 2.0854 1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2716 1.8669 -0.1705 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9200 -0.1784 1.8894 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1139 1.1965 3.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8490 -0.3642 1.3814 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0954 -2.1606 1.5924 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9647 -2.2630 -0.1746 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7697 -0.4004 0.6261 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5312 -2.6806 0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5582 1.5581 -1.5196 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3316 0.8147 -0.9297 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2671 -2.7262 -1.6284 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4806 -0.3218 -0.4641 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5858 1.3908 -2.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6866 0.4062 -2.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6721 -2.2861 -2.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8044 -0.7821 -1.8976 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5510 2.6409 -1.9193 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1495 -4.2438 -1.8104 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5183 0.0046 -0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5279 1.1649 -0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3714 0.1808 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0154 -1.0735 -1.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6913 2.0559 -1.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3951 1.9510 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3293 -0.8022 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1068 3.3230 -0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0566 -0.3509 0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9902 1.0580 0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9452 2.5970 1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5462 2.7961 0.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7764 2.8354 -0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5835 0.1989 2.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5744 -1.1429 2.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4768 2.1151 2.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8517 1.3456 3.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9996 0.7148 1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0401 -2.4088 1.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6511 -2.7212 2.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6655 -2.7815 0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1700 -0.8694 -0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4529 -3.7734 0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8212 -2.3415 -0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0131 0.6141 -1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7227 1.8351 -1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5441 -2.2537 -2.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2582 -0.7306 0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0891 1.0428 -3.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0395 2.3619 -2.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4347 0.4009 -3.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2733 -0.6090 -2.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8687 -2.5679 -3.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4284 -2.7879 -1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8253 -0.4810 -2.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1389 -0.3004 -2.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0205 3.6299 -1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2943 2.6811 -1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1391 2.4390 -2.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5969 -0.6535 2.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7653 -4.7800 -1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1147 -4.5818 -1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4772 -4.5419 -2.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2779 -2.2006 1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3018 0.9292 1.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7223 -1.5927 -2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8827 1.8127 -1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2038 1.7402 0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1821 -1.0742 1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7838 4.3149 -1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 14 1 0 0 0 0
2 15 1 0 0 0 0
2 69 1 0 0 0 0
3 18 1 0 0 0 0
3 73 1 0 0 0 0
4 33 1 0 0 0 0
4 36 1 0 0 0 0
5 35 1 0 0 0 0
5 37 1 0 0 0 0
6 12 1 0 0 0 0
6 18 1 0 0 0 0
6 21 1 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 12 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 20 1 0 0 0 0
12 42 1 0 0 0 0
13 18 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
16 19 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 19 1 0 0 0 0
17 22 1 0 0 0 0
17 50 1 0 0 0 0
18 51 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 28 1 0 0 0 0
20 54 1 0 0 0 0
21 25 1 0 0 0 0
21 30 1 0 0 0 0
21 55 1 0 0 0 0
22 26 1 0 0 0 0
22 29 1 0 0 0 0
22 56 1 0 0 0 0
23 27 1 0 0 0 0
23 31 1 0 0 0 0
23 57 1 0 0 0 0
24 25 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 27 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 32 1 0 0 0 0
30 33 2 0 0 0 0
31 34 1 0 0 0 0
31 35 2 0 0 0 0
32 36 2 0 0 0 0
32 74 1 0 0 0 0
33 75 1 0 0 0 0
34 37 2 0 0 0 0
34 76 1 0 0 0 0
35 77 1 0 0 0 0
36 78 1 0 0 0 0
37 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
-
4.2 InChl
InChI=1S/C30H42N2O4S/c1-19-3-6-25(22-9-12-36-16-22)32-23(19)7-10-30(28(32)34)17-29(18-37-30)13-26-20(2)4-5-24(21-8-11-35-15-21)31(26)27(33)14-29/h8-9,11-12,15-16,19-20,23-28,33-34H,3-7,10,13-14,17-18H2,1-2H3/t19-,20-,23+,24+,25+,26+,27-,28-,29-,30+/m1/s1
4.3 InChlKey
BPBMDHGNEVKPOE-XKCSGWQSSA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@H](N2[C@H]1CC[C@@]3([C@H]2O)C[C@]4(C[C@H]5[C@@H](CC[C@H](N5[C@@H](C4)O)C6=COC=C6)C)CS3)C7=COC=C7
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
