3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 89 0 1 0 0 0 0 0999 V2000
7.7233 1.3860 -1.6301 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8686 2.0590 0.7586 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2333 -1.4737 0.3034 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1840 -0.3004 1.7474 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.9742 2.2859 -0.8776 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0856 2.8999 -1.9966 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3819 -2.2129 -0.5255 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8065 -1.7501 0.9264 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5809 0.8952 0.4935 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1977 -0.5815 0.1499 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0291 -0.7188 -0.8581 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7612 0.1139 -0.4830 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9287 1.1030 -0.2503 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5538 -0.7291 0.0639 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4871 1.8950 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0924 1.3574 0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4986 -1.2434 -0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6251 -0.2463 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7111 -2.1978 -1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7747 0.9975 2.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2183 -1.8325 -0.9431 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3402 -2.3773 -1.7935 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3053 0.1862 0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8664 -1.3657 1.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7516 2.2403 0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0351 -0.5867 0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9710 -2.2904 -1.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1847 -1.7368 -0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1437 3.6140 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5439 -2.0011 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6253 -0.0992 0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7650 0.5158 1.6930 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1464 -0.6323 -0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0213 1.0607 -0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5104 1.5933 0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8906 0.4463 -1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5209 -1.2438 1.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9289 -1.2079 1.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6611 2.1782 -1.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9051 -1.1020 1.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3865 -0.2898 -1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4148 0.5218 -1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5384 2.1228 -1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6000 2.8493 0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0035 1.1453 1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3601 2.1456 0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4414 -1.4507 -1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6925 -2.1957 0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4294 -0.3861 -0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0514 -0.4025 0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7767 -2.8063 -0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4674 -2.6042 -1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5740 0.3416 2.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8661 0.7031 2.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0144 2.0154 2.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1833 -3.4439 -1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3287 -1.8595 -2.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4672 0.9396 0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1421 0.7380 -0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0996 -2.0908 1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8155 -1.9035 1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9116 -0.6096 2.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5831 1.3399 -2.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0662 -0.9767 1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7771 0.1470 0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7604 -3.0650 -1.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9543 4.3480 0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5442 3.7329 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5495 3.8296 1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8670 -1.9123 -0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5502 -3.0558 0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8924 0.6918 0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4735 -0.2668 1.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3656 0.9533 2.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3200 -1.0001 -1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8192 -1.4827 -0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7748 0.2808 -0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3481 1.9673 1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8435 2.4501 0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1730 1.2193 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2922 0.0156 -2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5717 -0.8248 2.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6148 -2.0380 1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9784 -2.5376 0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4114 3.0144 -1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 63 1 0 0 0 0
2 25 2 0 0 0 0
3 7 1 0 0 0 0
3 30 1 0 0 0 0
4 37 2 0 0 0 0
5 39 1 0 0 0 0
5 85 1 0 0 0 0
6 39 2 0 0 0 0
7 28 2 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
8 84 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 15 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 19 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 42 1 0 0 0 0
13 18 1 0 0 0 0
13 25 1 0 0 0 0
14 21 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
15 16 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 18 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 22 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 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 22 1 0 0 0 0
21 27 2 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 26 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 29 1 0 0 0 0
26 28 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 28 1 0 0 0 0
27 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 37 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
31 38 1 0 0 0 0
31 72 1 0 0 0 0
32 35 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
33 36 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
34 39 1 0 0 0 0
34 77 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
38 82 1 0 0 0 0
38 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[[2-[(E)-[(8S,9S,10R,13S,14R,17R)-17-acetyl-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]methyl]cyclohexane-1-carboxylic acid
4.2 InChl
InChI=1S/C31H46N2O6/c1-19(34)31(38)15-12-26-24-9-8-22-16-23(10-13-29(22,2)25(24)11-14-30(26,31)3)33-39-18-27(35)32-17-20-4-6-21(7-5-20)28(36)37/h16,20-21,24-26,38H,4-15,17-18H2,1-3H3,(H,32,35)(H,36,37)/b33-23+/t20?,21?,24-,25-,26+,29-,30-,31-/m0/s1
4.3 InChlKey
ZYADXQOYYTYVCC-LMCRYZMBSA-N
4.4 Canonical SMILES
CC(=O)[C@]1(CC[C@H]2[C@@]1(CC[C@H]3[C@@H]2CCC4=C/C(=N/OCC(=O)NCC5CCC(CC5)C(=O)O)/CC[C@]34C)C)O
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
