3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 83 0 1 0 0 0 0 0999 V2000
-8.1206 3.8803 0.1909 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0980 -1.8497 -0.1603 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3079 -0.7817 -1.2750 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7101 0.2242 1.2444 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9552 -0.1722 0.9721 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1785 1.9326 1.7551 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0911 -2.5121 0.5512 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7225 -2.0059 0.1063 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6017 0.2255 -0.1060 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0840 0.3980 0.6680 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3203 1.5988 -0.2713 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0343 -0.6089 0.1497 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7087 0.0616 -0.2981 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6349 -0.9734 -0.8218 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9843 2.2260 -0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0035 1.1994 -1.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1233 2.5411 0.6498 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7723 1.0476 2.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7623 -1.7084 1.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4618 2.4133 2.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5111 -2.1381 0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8038 -2.7585 0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1661 1.2145 -1.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2698 -0.2324 -0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0160 -1.5578 -2.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0802 -1.1706 -1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3423 -2.6325 0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0529 -2.1277 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3499 -2.2761 0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4885 -1.5948 -0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9733 -1.5086 -0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3930 -0.2764 0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2141 1.4246 0.4194 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3338 2.4805 -0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3320 2.0893 -1.7947 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9764 2.8239 -1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5266 1.1043 1.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0328 -0.1472 0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4802 -1.0929 -0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2739 0.5326 0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4914 2.7392 0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1700 2.9980 -1.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0801 1.7278 -1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4055 0.7962 -2.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1672 2.2098 0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1410 0.4264 2.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6982 1.1870 2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3393 -1.2781 2.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7039 -2.1949 1.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2093 2.4859 2.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7360 3.2155 2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6246 -3.5087 1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2738 -3.2915 -0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1272 0.7827 -1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6654 0.4743 -2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3803 2.0926 -2.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1108 0.4009 -0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2767 0.4400 -1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0327 -1.9625 -2.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3459 -2.3754 -2.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9546 -0.8008 -2.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1249 -1.7525 -2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2056 -0.5179 -1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2956 -3.4453 1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5790 4.4187 0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4505 -3.3603 0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4145 -2.0226 1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7614 -2.6732 0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8621 -1.2577 -1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7260 -2.2933 -0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5562 1.8217 1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7215 3.3986 -0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1081 -0.2949 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0108 1.1927 -2.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4333 2.8979 -2.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3262 1.8995 -1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0730 3.6685 -2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5596 1.9825 -1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2562 3.1091 -0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8124 -0.3289 1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 65 1 0 0 0 0
2 7 1 0 0 0 0
2 29 1 0 0 0 0
3 30 2 0 0 0 0
4 32 2 0 0 0 0
5 37 1 0 0 0 0
5 80 1 0 0 0 0
6 37 2 0 0 0 0
7 28 2 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
8 68 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
9 73 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 38 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
11 23 1 0 0 0 0
12 13 1 0 0 0 0
12 19 1 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 40 1 0 0 0 0
14 21 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
15 16 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 20 1 0 0 0 0
17 45 1 0 0 0 0
18 20 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 22 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 22 1 0 0 0 0
21 27 2 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 26 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 28 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 64 1 0 0 0 0
29 30 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
31 32 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
33 34 1 0 0 0 0
33 37 1 0 0 0 0
33 71 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
34 72 1 0 0 0 0
35 74 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
36 77 1 0 0 0 0
36 78 1 0 0 0 0
36 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[[2-[[2-[(E)-[(8R,9S,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]acetyl]amino]-3-methylbutanoic acid
4.2 InChl
InChI=1S/C28H43N3O6/c1-16(2)25(26(35)36)30-23(33)14-29-24(34)15-37-31-18-9-11-27(3)17(13-18)5-6-19-20-7-8-22(32)28(20,4)12-10-21(19)27/h13,16,19-22,25,32H,5-12,14-15H2,1-4H3,(H,29,34)(H,30,33)(H,35,36)/b31-18+/t19-,20+,21-,22+,25+,27-,28-/m0/s1
4.3 InChlKey
UIDVJMXFGYZPGV-LVCPBNQMSA-N
4.4 Canonical SMILES
CC(C)[C@H](C(=O)O)NC(=O)CNC(=O)CO/N=C/1\CC[C@@]2([C@H]3CC[C@]4([C@@H]([C@@H]3CCC2=C1)CC[C@H]4O)C)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
