3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
0.7305 1.6105 -1.9167 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1336 -0.5440 1.7356 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2206 -3.1986 1.5993 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0878 -1.5008 -0.8995 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4972 0.6220 -0.0480 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7403 0.1715 1.9368 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8192 2.5295 1.2150 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0110 -0.4034 -0.4642 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8521 0.5543 0.0147 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5768 -0.9524 -0.2962 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1341 -1.3457 -0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7324 1.5022 -0.5012 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6556 1.0380 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3357 0.9961 -0.3469 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1421 -1.0543 0.4022 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2042 -1.3673 -1.6305 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8025 -2.5548 0.4091 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3101 -2.5194 0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2035 -0.2465 -0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7336 -1.2335 -1.5841 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3453 -0.4953 -1.9711 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4915 1.8577 -1.6192 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8420 1.8728 0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5330 -0.7692 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2895 -0.5110 0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9257 1.6169 1.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2039 0.4597 0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7344 0.4088 1.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2093 1.7062 0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5551 1.7499 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7660 0.6083 1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1082 -1.5242 0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9139 2.5079 -0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6698 1.1382 1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4159 1.7262 -0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8125 -0.7519 -2.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9451 -2.4033 -1.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2087 -3.1019 -0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3277 -3.3440 0.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1026 -0.9337 -2.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1603 -2.2245 -1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1111 0.2376 -2.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7200 -1.4873 -2.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4765 -0.3190 -2.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1226 1.3502 -2.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5472 2.0951 -1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9707 2.8187 -1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2781 2.7774 1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0410 2.2498 -2.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6426 -1.1556 2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8767 -1.4110 0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9200 -4.1226 1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2379 2.2846 2.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3065 0.3437 1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5984 1.3383 0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4346 1.8424 -1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1181 0.8470 -0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1098 2.6191 0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 49 1 0 0 0 0
2 15 1 0 0 0 0
2 50 1 0 0 0 0
3 17 1 0 0 0 0
3 52 1 0 0 0 0
4 24 2 0 0 0 0
5 27 1 0 0 0 0
5 29 1 0 0 0 0
6 28 2 0 0 0 0
7 29 2 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
10 32 1 0 0 0 0
11 18 2 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 19 1 0 0 0 0
14 22 1 0 0 0 0
14 23 1 0 0 0 0
15 17 1 0 0 0 0
15 24 1 0 0 0 0
16 20 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
19 25 2 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 26 2 0 0 0 0
23 48 1 0 0 0 0
24 27 1 0 0 0 0
25 28 1 0 0 0 0
25 51 1 0 0 0 0
26 28 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
29 30 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-oxo-2-[(8S,9S,10R,11S,13S,16R,17S)-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate
4.2 InChl
InChI=1S/C23H28O7/c1-12(24)30-11-19(28)23(29)18(27)9-16-15-5-4-13-8-14(25)6-7-21(13,2)20(15)17(26)10-22(16,23)3/h6-9,15,17-18,20,26-27,29H,4-5,10-11H2,1-3H3/t15-,17+,18-,20-,21+,22+,23+/m1/s1
4.3 InChlKey
JDZQPNMMHWBKCV-MHHBXEMFSA-N
4.4 Canonical SMILES
CC(=O)OCC(=O)C1(C(C=C2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)O)O
4.5 lsomeric SMILES
CC(=O)OCC(=O)[C@]1([C@@H](C=C2[C@@]1(C[C@@H]([C@H]3[C@@H]2CCC4=CC(=O)C=C[C@]34C)O)C)O)O
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
