3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 82 0 1 0 0 0 0 0999 V2000
-9.7761 -1.5490 0.4587 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3965 0.5688 -0.2893 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3659 -1.2597 -0.0769 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6405 0.4950 -2.9852 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9378 -1.2858 -2.4513 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5257 1.6437 -0.5014 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9204 0.1448 -1.0864 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0932 0.6076 -0.5239 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6307 -0.7115 0.0713 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8464 1.1264 0.2005 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7214 0.0491 0.1002 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3736 0.5052 0.7818 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8735 -0.9021 -0.8258 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5413 -1.7787 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2178 -1.3493 0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3313 1.4951 -0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3610 2.4519 -0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4623 0.5182 -0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0022 1.9114 0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0374 -0.6063 1.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1029 2.9460 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2597 -0.5101 0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4910 0.5476 2.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8782 -1.8864 -0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1486 -0.0028 0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7723 2.2650 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3620 1.3191 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7349 -3.3086 -0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6698 0.9315 -0.8021 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6651 -0.1919 -0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0524 -0.7503 -1.0201 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7924 -0.6082 0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9689 -0.5729 -2.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3628 -1.7286 0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9052 0.6435 0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0460 -1.5973 2.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5884 0.7750 2.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1588 -0.3455 2.7069 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7944 0.4199 -1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0911 1.3100 1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5037 -0.0566 -0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5694 -1.2279 -1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3584 -1.9667 -1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8605 -2.7326 0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4675 -2.1102 0.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3377 -1.3710 1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2302 2.2856 -1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5363 1.9759 0.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1397 3.2176 -0.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1624 2.3317 -1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3340 0.7044 -0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7869 0.6853 -1.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8551 0.1024 1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2115 -0.2881 2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3689 -1.5796 1.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3398 3.2013 1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7785 3.8786 -0.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3386 -0.7446 -0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3955 -1.4571 0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5959 -0.4564 2.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3505 1.1365 2.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6021 0.9959 2.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8251 -0.7873 0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3304 0.1334 1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5535 3.2662 -0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8056 -3.7389 -0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5728 -3.9026 -0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7524 -3.3405 -1.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0376 1.8216 -0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5886 1.1425 -1.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0602 1.0654 -1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6456 -1.7673 -1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2833 -2.7092 0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4841 1.5359 0.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2574 0.6083 -3.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4907 -2.4695 2.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6794 1.7501 2.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6915 -0.2430 3.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 2 0 0 0 0
2 6 1 0 0 0 0
2 29 1 0 0 0 0
3 30 2 0 0 0 0
4 33 1 0 0 0 0
4 75 1 0 0 0 0
5 33 2 0 0 0 0
6 27 2 3 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
7 71 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 39 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
10 40 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 41 1 0 0 0 0
12 19 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
13 18 1 0 0 0 0
13 24 1 0 0 0 0
13 42 1 0 0 0 0
14 15 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 18 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 21 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 21 1 0 0 0 0
19 26 2 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 25 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 28 1 0 0 0 0
25 27 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 27 1 0 0 0 0
26 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 30 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
31 72 1 0 0 0 0
32 34 2 0 0 0 0
32 35 1 0 0 0 0
34 36 1 0 0 0 0
34 73 1 0 0 0 0
35 37 2 0 0 0 0
35 74 1 0 0 0 0
36 38 2 0 0 0 0
36 76 1 0 0 0 0
37 38 1 0 0 0 0
37 77 1 0 0 0 0
38 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[2-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-2-phenylacetic acid
4.2 InChl
InChI=1S/C31H40N2O5/c1-19(34)24-11-12-25-23-10-9-21-17-22(13-15-30(21,2)26(23)14-16-31(24,25)3)33-38-18-27(35)32-28(29(36)37)20-7-5-4-6-8-20/h4-8,17,23-26,28H,9-16,18H2,1-3H3,(H,32,35)(H,36,37)/t23-,24+,25-,26-,28?,30-,31+/m0/s1
4.3 InChlKey
ASDBHPOHBLHBDB-IWNHSOKUSA-N
4.4 Canonical SMILES
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=NOCC(=O)NC(C5=CC=CC=C5)C(=O)O)CC[C@]34C)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
