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
-3.1642 2.3512 2.3434 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3475 -3.8775 1.2725 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8286 0.8708 1.2540 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8894 -0.9312 -1.0593 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5062 -1.6165 0.3774 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9079 -1.3545 0.5897 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1321 1.0365 0.5286 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3405 1.0747 -0.7994 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6584 1.1067 0.3216 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0888 -0.1159 -0.5601 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6454 -0.1688 -0.7935 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1015 1.0283 -0.2368 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3783 -0.1507 0.5874 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7365 -0.1553 -1.6249 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2536 -0.2136 -1.8646 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4304 1.1293 1.6553 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4261 2.0859 1.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0535 1.9889 0.9712 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9430 1.0368 1.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0918 -1.4451 -1.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5722 2.3591 -1.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2248 1.3567 -1.2100 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2159 -1.4711 1.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1190 1.0379 -1.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8992 -2.7388 -0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6355 -2.6867 0.5475 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5856 1.3091 -0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1762 0.4031 -2.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9430 -0.0725 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3209 -0.1026 0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2164 -1.6643 1.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3245 -1.4100 0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9351 0.0691 1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8844 2.0430 -0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8164 -1.0108 0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2544 0.0145 0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4558 -0.0328 0.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4277 -1.0746 -1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2727 -0.1747 -2.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5388 0.5809 -2.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4642 -1.1607 -2.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0833 0.3127 2.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5444 1.8890 2.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8086 3.0928 1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4274 2.9892 0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6611 1.6035 1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4363 0.9881 2.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3070 1.9734 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5816 -1.5224 -2.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1602 -1.3586 -1.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2310 3.2610 -1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6264 2.5180 -1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0435 2.3181 -2.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1162 2.3806 -1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1852 -1.6104 1.7150 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.8196 -1.4357 2.2850 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.8128 2.0004 -1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2129 1.0554 -1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7324 0.9841 -2.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2726 -3.5861 -1.3730 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.8341 -2.9455 -0.6255 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.7169 -2.6597 0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6204 2.0520 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3680 1.6170 -1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6296 2.3155 3.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9682 -0.6316 -2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4564 0.7346 -3.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1438 0.4023 -2.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8274 -3.8297 2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 -0.8172 -0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2423 -0.3840 0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4103 -2.0986 0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2174 -2.7262 1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3980 -1.0553 2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6285 -0.7737 -1.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 65 1 0 0 0 0
2 26 1 0 0 0 0
2 69 1 0 0 0 0
3 30 2 0 0 0 0
4 32 1 0 0 0 0
4 75 1 0 0 0 0
5 32 2 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
6 72 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
7 33 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
11 24 1 0 0 0 0
12 18 1 0 0 0 0
12 22 1 0 0 0 0
12 36 1 0 0 0 0
13 19 1 0 0 0 0
13 23 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 19 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 25 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 27 1 0 0 0 0
22 28 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 60 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
27 29 1 0 0 0 0
27 63 1 0 0 0 0
27 64 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 70 1 0 0 0 0
29 71 1 0 0 0 0
31 32 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
M ISO 4 55 2 56 2 60 2 61 2
4. 国际命名与标识
4.1 IUPAC Name
2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-2,2,4,4-tetradeuterio-3,7-dihydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
4.2 InChl
InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1/i8D2,12D2
4.3 InChlKey
GHCZAUBVMUEKKP-ODDJOPSVSA-N
4.4 Canonical SMILES
CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
4.5 lsomeric SMILES
[2H]C1(C[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@H](C[C@@H]2C([C@@H]1O)([2H])[2H])O)CC[C@@H]4[C@H](C)CCC(=O)NCC(=O)O)C)C)[2H]
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
