3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 72 0 1 0 0 0 0 0999 V2000
1.4499 -3.0461 0.3869 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5139 -4.0544 1.4276 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3457 -3.1151 -0.7517 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0569 0.7979 0.7574 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5787 -1.5064 1.0766 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3903 0.9506 0.7063 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0786 -0.3675 0.2474 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6454 1.7348 1.7072 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7560 2.1455 -0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5955 -0.3012 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1643 1.5711 1.7429 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7685 1.8278 0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2565 1.6373 0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8618 2.9314 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9854 2.4546 -1.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3153 0.1373 -0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2684 -0.6787 1.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7497 0.2353 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1978 -3.0276 -0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1014 2.6554 0.6272 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1971 4.0265 -0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3207 3.5495 -2.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5955 2.5084 0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7079 0.1984 -0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6610 -0.6173 1.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2436 0.0908 0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4264 4.3354 -1.7547 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3807 -0.1789 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0746 1.1134 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4351 -2.5850 -1.5545 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2607 -3.4529 0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7354 -2.5676 -2.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5609 -3.4354 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7984 -2.9929 -1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1887 -2.9743 -1.8014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7527 1.1491 1.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7813 -0.5571 -0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2947 -0.1520 1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2567 1.5522 2.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4096 2.7728 1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5966 -1.3921 2.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5803 2.2729 2.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4171 0.5615 2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5265 2.8507 0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3382 1.1694 -0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4673 2.7092 1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1306 1.8509 -1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8062 0.4259 -1.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7403 -1.0065 2.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3230 -0.4503 0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3958 -0.0797 -0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7068 3.6501 0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0573 4.6391 -0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7237 3.7875 -2.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0303 3.1813 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9631 2.8262 1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2683 0.5385 -1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1851 -0.9068 2.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6566 -0.8962 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6879 5.1874 -2.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4649 -0.1305 0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1464 0.9381 0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3759 -2.2436 -2.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0979 -3.7943 1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9085 -2.2203 -3.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3807 -3.7683 0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3373 -2.1246 -2.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9266 -2.8805 -0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3897 -3.8991 -2.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 5 1 0 0 0 0
1 19 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 38 1 0 0 0 0
5 7 1 0 0 0 0
5 41 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 36 1 0 0 0 0
7 10 1 0 0 0 0
7 37 1 0 0 0 0
8 11 1 0 0 0 0
8 39 1 0 0 0 0
8 40 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 13 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 18 1 0 0 0 0
13 20 2 0 0 0 0
14 21 1 0 0 0 0
14 46 1 0 0 0 0
15 22 2 0 0 0 0
15 47 1 0 0 0 0
16 24 1 0 0 0 0
16 48 1 0 0 0 0
17 25 2 0 0 0 0
17 49 1 0 0 0 0
18 26 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 30 2 0 0 0 0
19 31 1 0 0 0 0
20 23 1 0 0 0 0
20 52 1 0 0 0 0
21 27 2 0 0 0 0
21 53 1 0 0 0 0
22 27 1 0 0 0 0
22 54 1 0 0 0 0
23 29 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 28 2 0 0 0 0
24 57 1 0 0 0 0
25 28 1 0 0 0 0
25 58 1 0 0 0 0
26 29 2 0 0 0 0
26 59 1 0 0 0 0
27 60 1 0 0 0 0
28 61 1 0 0 0 0
29 62 1 0 0 0 0
30 32 1 0 0 0 0
30 63 1 0 0 0 0
31 33 2 0 0 0 0
31 64 1 0 0 0 0
32 34 2 0 0 0 0
32 65 1 0 0 0 0
33 34 1 0 0 0 0
33 66 1 0 0 0 0
34 35 1 0 0 0 0
35 67 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(1R,2R)-2-(3-cyclohexa-1,4-dien-1-ylpropylamino)-1,2-diphenylethyl]-4-methylbenzenesulfonamide
4.2 InChl
InChI=1S/C30H34N2O2S/c1-24-19-21-28(22-20-24)35(33,34)32-30(27-17-9-4-10-18-27)29(26-15-7-3-8-16-26)31-23-11-14-25-12-5-2-6-13-25/h2-5,7-10,13,15-22,29-32H,6,11-12,14,23H2,1H3/t29-,30-/m1/s1
4.3 InChlKey
UCNVBFVQVVXMIT-LOYHVIPDSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(C2=CC=CC=C2)C(C3=CC=CC=C3)NCCCC4=CCC=CC4
4.5 lsomeric SMILES
CC1=CC=C(C=C1)S(=O)(=O)N[C@H](C2=CC=CC=C2)[C@@H](C3=CC=CC=C3)NCCCC4=CCC=CC4
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
