3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
90 93 0 1 0 0 0 0 0999 V2000
-0.2769 -3.9959 -1.0766 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7908 0.6831 -2.2126 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0800 -3.8650 1.1653 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5759 -2.5132 -0.6103 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3835 0.9980 -0.4345 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8875 -1.2111 -2.4891 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0632 -0.0323 1.5003 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2067 1.3190 -0.9280 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9583 4.5946 -0.2409 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2597 4.1305 -0.3566 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7260 0.9416 -0.1310 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5952 2.4029 1.0296 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7329 -1.9694 0.2449 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1741 -2.4474 0.5197 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2236 -1.3403 0.6832 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8910 -0.0741 -0.1625 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0227 -3.3519 0.1701 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7107 -1.1279 -1.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2019 0.7837 -0.3779 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0639 -0.4601 -1.4102 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0259 -3.5149 1.6014 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6667 -4.1793 1.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5835 -0.9252 2.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1417 -1.1334 1.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0910 0.6598 0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3636 0.3994 2.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0053 0.3003 -1.6096 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8333 2.2778 -0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4722 -3.2942 0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3710 0.9684 -1.7293 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4324 0.6952 0.8337 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1589 0.8814 -0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1792 -2.4998 -0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3323 -1.8228 -1.5276 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7980 -1.9454 -1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4348 -0.6019 -0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7428 0.1143 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9083 1.7446 0.7490 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4885 3.1531 0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4970 1.7955 0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5028 3.9778 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8919 3.1256 1.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1916 2.5388 0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1269 3.8200 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5002 -2.9961 -0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1440 -1.7820 0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2293 0.5646 0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4121 -1.7279 -1.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0530 -0.3459 -0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6472 -1.1559 -2.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0111 -3.0889 2.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8435 -4.2422 1.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0747 -4.1827 2.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8198 -5.2237 1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6892 -0.8230 2.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1892 -1.7184 2.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1077 -1.6936 2.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7116 -0.2254 1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8832 -0.8134 1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6688 1.2281 2.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0464 0.3841 3.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1566 -0.7858 -1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4488 0.4867 -2.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2923 2.4673 -1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7203 2.9214 -0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2124 2.6198 0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0504 -4.9101 -1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9431 0.4650 -2.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2754 2.0235 -2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2961 0.3826 -2.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0332 0.5825 1.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8562 -1.4621 -0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9522 -2.9417 -1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3131 -2.4136 -2.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9048 -2.6285 -0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4833 -0.7515 -0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4398 0.0487 -1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5522 1.0083 -1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8404 1.2198 1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8429 3.6817 1.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1611 3.5328 -1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8699 4.9907 -0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5072 4.0771 -0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6372 2.7253 0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9046 2.5254 2.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2089 4.1397 1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9119 2.7469 1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3571 2.5240 1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1181 1.7064 0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7255 5.4210 -0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 67 1 0 0 0 0
2 20 1 0 0 0 0
2 70 1 0 0 0 0
3 29 2 0 0 0 0
4 33 1 0 0 0 0
4 34 1 0 0 0 0
5 32 2 0 0 0 0
6 34 2 0 0 0 0
7 37 2 0 0 0 0
8 40 2 0 0 0 0
9 44 1 0 0 0 0
9 90 1 0 0 0 0
10 44 2 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
11 78 1 0 0 0 0
12 40 1 0 0 0 0
12 43 1 0 0 0 0
12 87 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 24 1 0 0 0 0
14 15 1 0 0 0 0
14 21 1 0 0 0 0
14 45 1 0 0 0 0
15 16 1 0 0 0 0
15 23 1 0 0 0 0
15 46 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
16 47 1 0 0 0 0
17 22 1 0 0 0 0
17 29 1 0 0 0 0
18 20 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 25 1 0 0 0 0
19 27 1 0 0 0 0
19 28 1 0 0 0 0
20 50 1 0 0 0 0
21 22 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 26 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 26 1 0 0 0 0
25 31 2 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 30 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 33 1 0 0 0 0
30 32 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 32 1 0 0 0 0
31 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 74 1 0 0 0 0
35 75 1 0 0 0 0
36 37 1 0 0 0 0
36 76 1 0 0 0 0
36 77 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
38 79 1 0 0 0 0
39 41 1 0 0 0 0
39 42 1 0 0 0 0
39 80 1 0 0 0 0
41 81 1 0 0 0 0
41 82 1 0 0 0 0
41 83 1 0 0 0 0
42 84 1 0 0 0 0
42 85 1 0 0 0 0
42 86 1 0 0 0 0
43 44 1 0 0 0 0
43 88 1 0 0 0 0
43 89 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[(2S)-2-[[4-[2-[(8R,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetic acid
4.2 InChl
InChI=1S/C32H46N2O10/c1-17(2)28(29(42)33-15-25(39)40)34-24(38)7-8-26(41)44-16-23(37)32(43)12-10-21-20-6-5-18-13-19(35)9-11-30(18,3)27(20)22(36)14-31(21,32)4/h13,17,20-22,27-28,36,43H,5-12,14-16H2,1-4H3,(H,33,42)(H,34,38)(H,39,40)/t20-,21+,22+,27+,28+,30+,31+,32+/m1/s1
4.3 InChlKey
ZQZZQUBVLJFYEM-WYYBFDDRSA-N
4.4 Canonical SMILES
CC(C)[C@@H](C(=O)NCC(=O)O)NC(=O)CCC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@@H]3[C@@H]2CCC4=CC(=O)CC[C@]34C)O)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
