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
3.4845 -3.4268 -0.3239 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.1557 -0.0378 1.2468 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1591 0.4056 -1.2875 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5598 0.3725 1.4414 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2525 -1.0014 1.1359 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7067 0.5169 -0.6540 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8583 -0.7603 -0.4141 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5965 -0.5918 -0.8747 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2321 0.5603 -0.0417 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0871 -0.0011 -0.1759 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0802 1.6617 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7123 -1.8668 -1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4099 1.8662 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7722 0.6930 -0.3232 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1648 -1.4401 -0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7830 0.9368 -2.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4158 -1.8475 -0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4525 -0.6577 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3542 1.8066 0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2531 0.8483 -0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0574 1.0551 -1.8002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6977 -1.8710 -0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8737 1.8444 0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6595 -0.7190 0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2622 2.2685 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4431 0.4930 0.9396 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3013 -0.5665 1.7710 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2327 -0.5411 3.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8263 -0.9678 0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5985 -0.3359 -1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1414 0.2743 1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1577 1.4570 1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5992 2.6084 -0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4908 -2.8448 -0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5491 -1.9469 -2.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5084 2.2752 -1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7962 2.6304 0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7372 -1.5105 -1.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5856 -2.1755 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7999 1.1236 -2.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2685 0.1803 -2.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3511 1.8642 -2.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9347 -2.7752 -1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9997 1.6559 1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9950 2.7938 0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1328 1.0955 -2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6415 0.3237 -2.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6411 2.0344 -2.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2029 2.5550 1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2831 2.1709 -0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1445 -1.6542 0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8423 2.3510 0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7244 2.9175 -0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3006 2.6104 -0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1377 0.4905 3.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3869 -1.1429 3.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1523 -0.9655 3.6805 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 10 1 0 0 0 0
2 27 1 0 0 0 0
3 20 2 0 0 0 0
4 26 2 0 0 0 0
5 27 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
8 30 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 31 1 0 0 0 0
10 15 1 0 0 0 0
10 20 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
14 21 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 22 2 0 0 0 0
17 43 1 0 0 0 0
18 22 1 0 0 0 0
18 24 2 0 0 0 0
19 23 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 25 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
23 26 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 26 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
27 28 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
4.2 InChl
InChI=1S/C23H29ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11-12,16-18H,5-10H2,1-4H3/t16-,17+,18+,21-,22+,23+/m1/s1
4.3 InChlKey
QMBJSIBWORFWQT-DFXBJWIESA-N
4.4 Canonical SMILES
CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)CCC34C)Cl)C)OC(=O)C
4.5 lsomeric SMILES
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)CC[C@]34C)Cl)C)OC(=O)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
