3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 82 0 1 0 0 0 0 0999 V2000
-8.7012 -1.4840 1.7967 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2188 1.4904 -0.2270 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0751 1.9880 1.6634 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2488 -3.5140 -1.5562 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4272 1.1869 -1.3405 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8308 1.5709 0.1966 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5905 -0.6311 0.8575 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9278 -0.9028 -0.5100 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9085 0.1726 -0.9089 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7896 0.2414 0.1771 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6272 -1.7958 0.9120 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4818 -0.6342 1.9227 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6660 1.2947 -0.1657 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1130 -1.1602 -1.4351 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3789 0.3928 1.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1508 -1.8722 -0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2908 -0.1253 -2.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3411 0.7316 0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1871 1.0802 -1.6081 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2585 0.9282 -2.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4841 1.0889 0.8274 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0690 -3.1529 1.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1781 2.7475 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1943 1.7641 0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8947 1.0415 -1.9742 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1842 1.3025 -0.9965 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5795 1.3616 -0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4953 1.6775 0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9116 1.8209 1.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3416 0.5638 1.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8498 -0.5239 0.9597 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9648 -1.4681 0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2051 -0.5846 0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4350 -2.4732 -0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6752 -1.5897 -0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7902 -2.5339 -0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3692 -1.8495 -0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4157 1.1408 -0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3011 -0.7469 0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0045 -1.6195 1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9014 -0.4309 2.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8344 -1.7815 -2.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5264 -0.2242 -1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7743 1.4024 1.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5866 0.2644 2.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1289 -1.3881 -0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2789 -2.9105 -0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0710 -0.1456 -3.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8218 -1.1179 -2.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7506 0.8974 1.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6977 1.5869 0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1795 0.7806 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7564 1.8952 -2.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8263 0.6599 -3.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2834 0.0142 0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7491 1.4620 1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7506 -3.1186 2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2289 -3.4913 0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8489 -3.9225 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3861 3.0125 1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0969 2.9153 -0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4397 3.4682 -0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3839 -2.1686 1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5530 1.5131 1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2955 2.8547 0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5961 0.8698 -3.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7985 2.0578 -1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7738 0.3339 -0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0720 1.3023 -0.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5959 2.5872 1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7446 2.2281 0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1233 0.8235 2.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5034 0.1741 2.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9069 -1.4340 0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9038 0.1466 1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7408 -3.2059 -0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7331 -1.6258 -0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2082 -3.4046 -1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 63 1 0 0 0 0
2 5 1 0 0 0 0
2 27 1 0 0 0 0
3 28 2 0 0 0 0
4 36 1 0 0 0 0
4 78 1 0 0 0 0
5 26 2 3 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
6 69 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 37 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 38 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 39 1 0 0 0 0
11 16 1 0 0 0 0
11 22 1 0 0 0 0
12 15 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 19 1 0 0 0 0
13 21 1 0 0 0 0
13 23 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 20 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 20 1 0 0 0 0
19 25 2 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 24 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 26 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 26 1 0 0 0 0
25 66 1 0 0 0 0
27 28 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
29 30 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 31 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
32 74 1 0 0 0 0
33 35 2 0 0 0 0
33 75 1 0 0 0 0
34 36 2 0 0 0 0
34 76 1 0 0 0 0
35 36 1 0 0 0 0
35 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(4-hydroxyphenyl)ethyl]-2-[[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetamide
4.2 InChl
InChI=1S/C30H42N2O4/c1-28-14-10-22(32-36-19-27(34)31-17-13-20-4-7-23(33)8-5-20)18-21(28)6-9-24-25(28)11-15-29(2)26(24)12-16-30(29,3)35/h4-5,7-8,18,24-26,33,35H,6,9-17,19H2,1-3H3,(H,31,34)/t24-,25+,26+,28+,29+,30+/m1/s1
4.3 InChlKey
QABLZIUPUILGKC-VGFYBFODSA-N
4.4 Canonical SMILES
C[C@]12CCC(=NOCC(=O)NCCC3=CC=C(C=C3)O)C=C1CC[C@@H]4[C@@H]2CC[C@]5([C@H]4CC[C@]5(C)O)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
