3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
1.5010 0.2652 1.8707 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.0829 0.0706 1.9945 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2392 1.9396 -1.5616 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0742 -0.0238 -0.7394 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3118 2.6288 -0.0468 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4018 0.2579 1.2351 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8288 0.1037 -0.1373 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9139 -1.0822 0.2480 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4807 -1.0045 -0.3967 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2235 0.3241 0.0309 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1325 -0.3097 0.6148 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7944 -2.2962 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1459 1.4034 0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1795 -1.8693 0.5195 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3002 1.5749 -0.1880 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6654 0.3981 -0.6532 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3160 -2.2652 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1162 0.1914 -1.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7143 -2.1869 -0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4151 -0.9046 -0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3533 0.4293 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3076 -2.4873 -0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6337 0.5260 -2.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4402 1.6202 -0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6117 -0.9395 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6384 1.7506 0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6325 1.5863 0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3043 0.2991 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7709 -1.0774 1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3437 -0.9886 -1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8299 -2.5253 -1.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4321 -3.1921 0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1124 1.4282 1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7446 2.2669 0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2598 -2.2807 1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7374 2.4401 0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8135 -3.1490 -0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3919 -2.4337 0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7234 -0.6408 -2.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2126 0.1900 -2.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6603 1.1129 -1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6465 -2.2566 -1.8007 H 1 0 0 0 0 0 0 0 0 0 0 0
3.2875 -3.0645 -0.3850 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.2111 -3.5799 -0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2883 -2.2612 0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2821 -2.1931 -1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9321 -0.1673 -2.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6219 0.3186 -2.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3709 1.5357 -2.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8173 -0.3671 2.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9969 2.5973 -0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2846 2.7558 -1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1130 -1.8760 0.4961 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.2700 1.5649 1.7041 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.7194 2.2501 1.1398 H 1 0 0 0 0 0 0 0 0 0 0 0
5.1347 2.4961 0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5448 3.4233 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 50 1 0 0 0 0
3 15 1 0 0 0 0
3 52 1 0 0 0 0
4 21 2 0 0 0 0
5 26 1 0 0 0 0
5 57 1 0 0 0 0
6 28 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 30 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 14 1 0 0 0 0
11 21 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 22 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
16 20 1 0 0 0 0
16 23 1 0 0 0 0
16 24 1 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 25 2 0 0 0 0
21 26 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 27 2 0 0 0 0
24 51 1 0 0 0 0
25 28 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 28 1 0 0 0 0
27 56 1 0 0 0 0
M ISO 5 42 2 43 2 53 2 54 2 55 2
4. 国际命名与标识
4.1 IUPAC Name
(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-4,6,6-trideuterio-17-(2,2-dideuterio-2-hydroxyacetyl)-11,17-dihydroxy-10,13,16-trimethyl-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1/i4D2,9D,11D2
4.3 InChlKey
NBMKJKDGKREAPL-PAEDUFRWSA-N
4.4 Canonical SMILES
CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)Cl)C
4.5 lsomeric SMILES
[2H]C1=C2[C@](C=CC1=O)([C@]3([C@H](C[C@]4([C@H]([C@@H]3CC2([2H])[2H])C[C@@H]([C@@]4(C(=O)C([2H])([2H])O)O)C)C)O)Cl)C
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
