3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 79 0 1 0 0 0 0 0999 V2000
-3.5775 -2.9239 -0.1311 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4207 -1.7801 -1.7713 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0474 -1.0521 1.7031 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5351 -0.0463 0.8656 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2564 -0.5783 0.1780 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1946 -0.0461 0.7129 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9361 0.6422 -0.5767 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4714 0.5275 -0.8257 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1019 0.1644 0.5356 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9912 0.5559 -0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1614 -1.1235 1.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5214 0.6139 -0.4166 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1549 -0.6381 0.2357 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9709 -1.1974 1.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1133 1.0552 -1.8067 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6691 -1.1932 1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1805 1.8846 -1.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4772 -0.9608 1.5789 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0358 -1.7877 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3699 1.0393 -1.5674 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0402 1.1009 1.7607 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0002 1.9390 0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8735 -0.4293 -1.9786 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5349 0.5218 0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6820 -0.4805 0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6547 1.6592 -0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5345 2.0732 0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1048 0.8401 1.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9933 -1.8265 -0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8711 3.3334 1.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1690 2.2382 -1.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4980 -4.1250 -0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8607 1.4939 0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7844 0.9017 1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8177 -2.1180 1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0599 -0.4961 2.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8764 0.6449 -1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5398 -1.3782 2.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8639 -2.1427 0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3099 0.3953 -2.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4066 2.0654 -2.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0843 -1.4767 2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8976 -2.0018 0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7551 2.6808 -0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0936 2.2071 -2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9172 -1.8551 2.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6475 -0.1526 2.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3324 -1.5755 -1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6640 -2.6727 -0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9571 -2.1254 -1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9681 1.4502 -2.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6939 0.8775 2.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2417 2.0555 1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9697 1.2874 2.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5845 2.0418 1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5980 2.7849 -0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6914 -1.4787 -1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9434 -0.3779 -2.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3588 -0.1752 -2.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0865 -1.2947 1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1834 -0.5782 -0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0870 2.5438 -0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2741 1.3528 -1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7816 0.8452 2.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2010 0.8900 1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4475 3.2765 2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9547 3.4611 1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4712 4.2351 0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2557 2.3587 -0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9833 1.3812 -1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7735 3.1259 -1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8695 -1.4078 2.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9974 -4.9221 -0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4519 -4.4063 -1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0090 -3.9921 -1.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
1 32 1 0 0 0 0
2 29 2 0 0 0 0
3 4 1 0 0 0 0
3 72 1 0 0 0 0
4 24 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 19 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 33 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
8 23 1 0 0 0 0
9 16 1 0 0 0 0
9 24 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 20 2 0 0 0 0
11 16 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 22 1 0 0 0 0
12 37 1 0 0 0 0
13 18 1 0 0 0 0
13 25 1 0 0 0 0
13 29 1 0 0 0 0
14 18 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 20 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 26 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
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 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
21 54 1 0 0 0 0
22 27 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 26 1 0 0 0 0
25 28 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 28 1 0 0 0 0
27 30 1 0 0 0 0
27 31 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (3Z,3aR,5aR,5bS,7aS,11aS,13aR,13bR)-3-hydroxyimino-5a,5b,10,10,13b-pentamethyl-2,3a,4,5,6,7,8,9,11,11a,13,13a-dodecahydro-1H-cyclopenta[a]chrysene-7a-carboxylate
4.2 InChl
InChI=1S/C28H43NO3/c1-24(2)13-15-28(23(30)32-6)16-14-26(4)18(20(28)17-24)7-8-22-25(3)11-10-21(29-31)19(25)9-12-27(22,26)5/h7,19-20,22,31H,8-17H2,1-6H3/b29-21-/t19-,20-,22+,25-,26+,27+,28-/m0/s1
4.3 InChlKey
UKXCLLYLCRBBDH-ISXGKIPOSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC5=NO)C)C)C2C1)C)C(=O)OC)C
4.5 lsomeric SMILES
C[C@]12CC/C(=N/O)/[C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)C)C
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
