3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 78 0 1 0 0 0 0 0999 V2000
-7.8352 1.7757 1.0367 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6446 -0.2252 -0.7626 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1669 1.8737 -0.0251 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2694 -0.9702 1.8383 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5664 -1.2542 -0.3043 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0283 -1.3755 -1.2684 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9245 1.2141 -1.3977 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0453 0.9575 0.8508 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2199 0.0308 0.4487 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7138 0.2228 1.1220 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3106 -0.7551 -0.0111 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9442 -1.4999 0.2661 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7676 -0.9592 -0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2581 1.0736 -0.0693 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4797 -1.7114 -0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0054 2.0194 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5798 1.2189 1.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4141 2.0749 -0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8800 -0.4859 0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7486 -0.7532 1.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2893 0.4997 1.7728 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5009 -2.2038 -1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0777 -2.5646 1.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0445 -2.6419 -1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3707 -0.4456 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3389 0.4890 -0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8480 -1.4657 -0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2220 0.0114 -1.5323 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9375 -0.1327 -1.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6631 1.0956 -0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8246 2.2996 -1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7356 1.9905 0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6478 0.7840 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5513 0.4781 1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4965 -0.6652 0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3146 1.4843 1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8667 -0.3655 2.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1540 -0.1472 -0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6090 -0.4355 -1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5587 -1.6956 -0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6639 -2.3821 0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2329 -2.3499 -1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2836 1.7756 -1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7179 2.9952 0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8661 1.8827 2.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3982 1.8570 0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8122 3.0948 -0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3563 1.8065 -1.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0285 -0.0877 2.4902 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0021 -1.4462 2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6338 -1.3404 1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4201 -0.0341 2.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5086 1.2498 1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6458 -1.5195 -1.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1259 -3.0819 -1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6952 -3.4097 1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5279 -2.1576 2.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1015 -2.9747 1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2215 -3.0494 -2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1421 -3.4233 -0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0413 0.3170 0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4086 2.4782 0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0050 -0.4127 -2.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8482 -0.0628 -2.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5244 -1.0198 -1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2423 0.5101 -2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4199 2.4964 -1.9823 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2355 3.1978 -0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3513 2.8726 0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1256 1.8004 0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0443 -0.1038 -0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2618 0.9778 -1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1533 1.3601 1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9380 0.2147 1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8813 -1.7131 1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 62 1 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 35 1 0 0 0 0
4 75 1 0 0 0 0
5 35 2 0 0 0 0
6 27 2 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
7 66 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 36 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 37 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 38 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 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 18 1 0 0 0 0
14 26 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 21 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 21 1 0 0 0 0
19 25 2 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 24 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 27 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 27 1 0 0 0 0
25 61 1 0 0 0 0
26 28 3 0 0 0 0
28 63 1 0 0 0 0
29 30 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
31 32 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
32 33 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
33 34 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
34 35 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[[2-[(Z)-[(8R,9S,10R,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]pentanoic acid
4.2 InChl
InChI=1S/C28H40N2O5/c1-4-28(34)15-12-23-21-9-8-19-17-20(10-13-26(19,2)22(21)11-14-27(23,28)3)30-35-18-24(31)29-16-6-5-7-25(32)33/h1,17,21-23,34H,5-16,18H2,2-3H3,(H,29,31)(H,32,33)/b30-20-/t21-,22+,23-,26+,27+,28+/m1/s1
4.3 InChlKey
JDITZWADFKGZGB-RDAKAUPESA-N
4.4 Canonical SMILES
C[C@]12CC/C(=N/OCC(=O)NCCCCC(=O)O)/C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@@H]3CC[C@]4(C#C)O)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
