3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 79 0 0 0 0 0 0 0999 V2000
-2.2542 1.5847 0.0931 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.9344 0.2830 -0.6283 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5615 0.4673 0.7659 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0176 1.2652 1.4895 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0777 2.7335 -0.2424 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7324 1.7888 -0.6761 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9150 0.7796 -0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7532 1.3530 0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2175 -0.4746 -1.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4517 2.6945 0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3358 -1.1105 -2.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1964 -0.5818 0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8938 0.6722 0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3583 -1.1552 -0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4160 -1.3096 0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6846 1.5139 -1.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2077 2.6323 2.4379 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5471 3.7301 0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0608 -1.3362 -3.5148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7225 -2.4335 -1.6819 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4202 -1.5485 -0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0814 -2.6462 1.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4831 1.1763 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6502 -1.5163 0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2779 -0.0793 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9488 -0.4338 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2340 -1.9109 1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6180 1.0766 -1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6806 -2.2441 1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3081 -0.8070 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9172 -3.3304 0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8552 -1.7872 2.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4275 0.6515 -2.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3633 2.1922 -0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0095 -1.8893 1.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5299 3.1315 0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4615 -0.5105 -2.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5518 1.1123 1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5963 -2.1324 -1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9373 -0.6967 1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8220 2.5982 -1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4554 1.3304 -2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9064 3.6139 2.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4093 1.9205 2.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1048 2.3260 2.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7060 3.8120 -0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2587 4.7194 0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5050 3.4698 1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8860 -2.0503 -3.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4711 -0.3949 -3.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3671 -1.7293 -4.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4842 -3.2010 -1.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0163 -2.8305 -2.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1769 -2.2827 -0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6853 -0.6042 -0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3416 -1.9977 -0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0175 -2.2204 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9890 -3.1067 1.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3832 -2.4915 2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6254 -3.3618 0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5486 -1.2567 0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7126 1.5257 -1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 2.3563 -1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4730 -3.0901 2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3507 -0.5498 0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1536 -3.4256 -0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8525 -3.5546 0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4850 -4.0960 1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7772 -1.9314 2.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1173 -0.8074 2.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3643 -2.5418 3.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5805 1.5044 -3.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8993 -0.1270 -2.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4145 0.2599 -2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3561 1.8692 -0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8028 2.5097 0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4980 3.0674 -1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8116 -2.4557 1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 6 1 0 0 0 0
2 26 1 0 0 0 0
3 23 2 0 0 0 0
6 23 1 0 0 0 0
6 63 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
10 36 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
11 37 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
15 21 1 0 0 0 0
15 22 1 0 0 0 0
15 40 1 0 0 0 0
16 23 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
24 29 1 0 0 0 0
25 26 1 0 0 0 0
25 28 1 0 0 0 0
25 30 2 0 0 0 0
27 31 1 0 0 0 0
27 32 1 0 0 0 0
27 61 1 0 0 0 0
28 33 1 0 0 0 0
28 34 1 0 0 0 0
28 62 1 0 0 0 0
29 35 2 0 0 0 0
29 64 1 0 0 0 0
30 35 1 0 0 0 0
30 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 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 72 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
35 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate
4.2 InChl
InChI=1S/C29H43NO4S/c1-17(2)22-14-25(20(7)8)27(26(15-22)21(9)10)16-28(31)30-35(32,33)34-29-23(18(3)4)12-11-13-24(29)19(5)6/h11-15,17-21H,16H2,1-10H3,(H,30,31)
4.3 InChlKey
PTQXTEKSNBVPQJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=C(C(=CC=C1)C(C)C)OS(=O)(=O)NC(=O)CC2=C(C=C(C=C2C(C)C)C(C)C)C(C)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
