3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 82 0 1 0 0 0 0 0999 V2000
-4.1547 2.4656 -1.3280 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0097 -0.9545 0.7427 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4064 -0.0848 0.0687 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5718 0.9337 0.6915 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9462 0.9347 0.0128 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5729 -0.4883 0.1432 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6599 0.2199 0.9247 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1865 -1.4853 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2355 2.2280 0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0105 -0.5847 -0.4990 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5962 -1.5989 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6772 1.7639 1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8796 1.9774 0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9783 -0.3604 0.4336 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6891 0.1482 -1.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8804 0.5837 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2639 1.9667 0.0047 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6496 -1.9347 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9543 -0.5522 -2.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1260 0.0658 1.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8699 -1.8842 0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1451 -2.0149 -0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1509 0.4418 0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8536 -0.8594 0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5128 -0.5211 1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1436 -0.1130 -0.2939 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4947 -0.8479 -0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2597 1.4281 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3406 -2.3740 -0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6303 -0.4314 0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8019 1.9322 -1.7277 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7424 0.6514 1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8236 1.1927 -1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7035 -0.6592 1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4792 -0.1566 1.9437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4039 -2.2775 -0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2473 -1.7181 1.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1839 2.7636 -0.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1196 2.9080 1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9929 -2.5842 -0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5148 -1.5879 -1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3530 2.2154 0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0023 2.0918 2.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9743 1.7850 1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4376 2.9747 0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2152 0.0396 -0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2221 0.1422 -2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1816 1.1076 -1.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3341 -0.6317 -1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9032 2.6716 0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1656 -2.7793 -0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4847 -2.0809 1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5447 -1.4831 -2.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9515 -0.4252 -2.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3327 0.2644 -2.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2010 1.1562 1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8687 -0.2535 2.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3257 -2.1762 -0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4100 -2.3359 1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8456 -2.3574 0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5344 -2.9465 0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3720 -2.0080 -1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7328 1.2849 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4773 -1.6073 1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1811 -0.1811 1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7897 3.3654 -1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4533 -0.4373 -1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8069 -0.5946 -1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2653 1.8736 -0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8698 1.8256 0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4887 -2.6927 -1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2068 -2.7593 0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2375 -2.8517 -0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5550 -0.9573 0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4022 -0.6701 1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8403 0.6396 0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8566 1.6742 -1.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7240 3.0234 -1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2341 1.5165 -2.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 66 1 0 0 0 0
2 24 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 15 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 32 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 33 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 34 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 35 1 0 0 0 0
8 11 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 12 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 17 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 17 1 0 0 0 0
16 23 2 0 0 0 0
17 50 1 0 0 0 0
18 22 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 25 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
22 24 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 24 1 0 0 0 0
23 63 1 0 0 0 0
25 26 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 67 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
27 68 1 0 0 0 0
28 31 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-20,22-25,27,31H,7-15,17H2,1-6H3/t19-,20-,22+,23-,24+,25+,27-,28-,29-/m1/s1
4.3 InChlKey
IWNCBADONFSAAW-NFVQQQKOSA-N
4.4 Canonical SMILES
CCC(CCC(C)C1CCC2C1(CCC3C2CC(C4=CC(=O)CCC34C)O)C)C(C)C
4.5 lsomeric SMILES
CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=CC(=O)CC[C@]34C)O)C)C(C)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
